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PUBCHEM-ZINC01463021

 MMsINC code: MMs02809432
Type: Ionized
Formula: C34H36N6+2
SMILES:   [NH+]1(CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1)C(c1c2c([n
H]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C34H34N6/c1-23-31(27-11-3-5-13-29(27)37-23)33(25-9-7-15-35-21-25)39-17-19-40(20-18-39)34(26-10-8-16-36-22-26)32-24(2)38-30-14-6-4-12-28(30)32/h3-16,21-22,33-34,37-38H,17-20H2,1-2H3/p+2/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.704 g/mol  logS: -5.24828  SlogP: 3.90944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192471  Sterimol/B1: 2.02404  Sterimol/B2: 5.9442  Sterimol/B3: 7.60228
  Sterimol/B4: 8.4521  Sterimol/L: 16.6868 
 
 Surface and Volume Properties
  Accessible surface: 839.322  Positive charged surface: 558.476  Negative charged surface: 278.872  Volume: 544.875
  Hydrophobic surface: 735.714  Hydrophilic surface: 103.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02809431
PUBCHEM-ZINC01463021