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COMGENEX-ZINC06690192

 MMsINC code: MMs01185469
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CC1)C1CCC1
InChI:   InChI=1/C21H27N3O/c1-15-6-7-16(2)18(12-15)13-23-11-10-22-20(23)14-24(19-8-9-19)21(25)17-4-3-5-17/h6-7,10-12,17,19H,3-5,8-9,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.84727  SlogP: 4.37214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258622  Sterimol/B1: 2.46966  Sterimol/B2: 2.55842  Sterimol/B3: 6.74865
  Sterimol/B4: 8.97747  Sterimol/L: 14.5719 
 
 Surface and Volume Properties
  Accessible surface: 604.264  Positive charged surface: 303.481  Negative charged surface: 148.635  Volume: 355.5
  Hydrophobic surface: 535.834  Hydrophilic surface: 68.43
 
 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.