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PUBCHEM-ZINC05933808

 MMsINC code: MMs03451692
Type: Ionized
Formula: C23H34N6+2
SMILES:   [NH2+]1CCCNCC[NH+](CCCNCC1)Cc1c2c(nccc2)c2ncccc2c1
InChI:   InChI=1/C23H32N6/c1-5-19-17-20(21-6-2-11-28-23(21)22(19)27-10-1)18-29-15-4-9-25-13-12-24-7-3-8-26-14-16-29/h1-2,5-6,10-11,17,24-26H,3-4,7-9,12-16,18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.567 g/mol  logS: -2.23783  SlogP: -0.0293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160341  Sterimol/B1: 2.34309  Sterimol/B2: 2.50679  Sterimol/B3: 6.1382
  Sterimol/B4: 9.33055  Sterimol/L: 15.741 
 
 Surface and Volume Properties
  Accessible surface: 645.928  Positive charged surface: 534.829  Negative charged surface: 104.853  Volume: 415.375
  Hydrophobic surface: 516.817  Hydrophilic surface: 129.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03451691
PUBCHEM-ZINC05933808