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COMGENEX-ZINC06689358

 MMsINC code: MMs01184478
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)C1CCC1
InChI:   InChI=1/C21H29N3O/c1-5-23(21(25)18-7-6-8-18)14-20-22-9-10-24(20)13-19-16(3)11-15(2)12-17(19)4/h9-12,18H,5-8,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -4.09602  SlogP: 4.53806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129106  Sterimol/B1: 2.52507  Sterimol/B2: 3.15491  Sterimol/B3: 5.73253
  Sterimol/B4: 7.93151  Sterimol/L: 17.5394 
 
 Surface and Volume Properties
  Accessible surface: 619.927  Positive charged surface: 319.093  Negative charged surface: 150.866  Volume: 362
  Hydrophobic surface: 553.681  Hydrophilic surface: 66.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.