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PUBCHEM-ZINC06096548

 MMsINC code: MMs03542654
Type: Ionized
Formula: C25H31N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)CCNC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30N4/c1-3-9-22(10-4-1)21-24(23-11-5-2-6-12-23)26-15-16-28-17-19-29(20-18-28)25-13-7-8-14-27-25/h1-14,24,26H,15-21H2/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.551 g/mol  logS: -3.75196  SlogP: 2.45557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919101  Sterimol/B1: 2.55903  Sterimol/B2: 3.85726  Sterimol/B3: 3.9889
  Sterimol/B4: 11.7904  Sterimol/L: 17.8459 
 
 Surface and Volume Properties
  Accessible surface: 744.7  Positive charged surface: 522.796  Negative charged surface: 221.904  Volume: 419.125
  Hydrophobic surface: 691.576  Hydrophilic surface: 53.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03542653
PUBCHEM-ZINC06096548