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COMGENEX-ZINC00252737

 MMsINC code: MMs01121088
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C(Nc1cc2CCCc2cc1)NCC1CCNCC1
InChI:   InChI=1/C16H23N3O/c20-16(18-11-12-6-8-17-9-7-12)19-15-5-4-13-2-1-3-14(13)10-15/h4-5,10,12,17H,1-3,6-9,11H2,(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.18486  SlogP: 2.29634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367703  Sterimol/B1: 2.92778  Sterimol/B2: 3.02636  Sterimol/B3: 3.97926
  Sterimol/B4: 4.81731  Sterimol/L: 17.9324 
 
 Surface and Volume Properties
  Accessible surface: 541.516  Positive charged surface: 419.216  Negative charged surface: 122.299  Volume: 280.625
  Hydrophobic surface: 454.837  Hydrophilic surface: 86.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01121089
COMGENEX-ZINC00252737