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COMGENEX-ZINC06723639

 MMsINC code: MMs01194371
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1ccccc1C)CC(C)C
InChI:   InChI=1/C21H29N3O/c1-16(2)12-21(25)24(13-18-8-9-18)15-20-22-10-11-23(20)14-19-7-5-4-6-17(19)3/h4-7,10-11,16,18H,8-9,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.86517  SlogP: 4.55732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182381  Sterimol/B1: 2.83565  Sterimol/B2: 5.00921  Sterimol/B3: 5.92794
  Sterimol/B4: 6.7239  Sterimol/L: 14.7668 
 
 Surface and Volume Properties
  Accessible surface: 626.239  Positive charged surface: 431.109  Negative charged surface: 195.131  Volume: 365.625
  Hydrophobic surface: 503.825  Hydrophilic surface: 122.414
 
 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.