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COMGENEX-ZINC06873302

 MMsINC code: MMs01220036
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N1CCN(CC1)CC)CC(C(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H29N3O/c1-4-22-9-11-23(12-10-22)20(24)13-17(15(2)3)18-14-21-19-8-6-5-7-16(18)19/h5-8,14-15,17,21H,4,9-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -3.57791  SlogP: 3.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104256  Sterimol/B1: 3.85125  Sterimol/B2: 4.54478  Sterimol/B3: 5.53158
  Sterimol/B4: 6.07863  Sterimol/L: 16.089 
 
 Surface and Volume Properties
  Accessible surface: 605.925  Positive charged surface: 450.46  Negative charged surface: 154.624  Volume: 348.25
  Hydrophobic surface: 492.421  Hydrophilic surface: 113.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01220037
COMGENEX-ZINC06873302