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PUBCHEM-ZINC05315058

 MMsINC code: MMs03237875
Type: Ionized
Formula: C27H39N3+2
SMILES:   [NH+]1(CCCC1)C1CC[NH+](CC1)CCCN1c2c(cccc2)C(c2c1cccc2)(C)C
InChI:   InChI=1/C27H37N3/c1-27(2)23-10-3-5-12-25(23)30(26-13-6-4-11-24(26)27)19-9-16-28-20-14-22(15-21-28)29-17-7-8-18-29/h3-6,10-13,22H,7-9,14-21H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.63 g/mol  logS: -5.37755  SlogP: 2.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690223  Sterimol/B1: 1.98034  Sterimol/B2: 5.92056  Sterimol/B3: 6.284
  Sterimol/B4: 6.45852  Sterimol/L: 19.7323 
 
 Surface and Volume Properties
  Accessible surface: 728.92  Positive charged surface: 556.926  Negative charged surface: 171.994  Volume: 446.25
  Hydrophobic surface: 654.066  Hydrophilic surface: 74.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03237874
PUBCHEM-ZINC05315058