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COMGENEX-ZINC06690149

 MMsINC code: MMs01185419
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CC1)C(C)C
InChI:   InChI=1/C20H27N3O/c1-14(2)20(24)23(18-7-8-18)13-19-21-9-10-22(19)12-17-11-15(3)5-6-16(17)4/h5-6,9-11,14,18H,7-8,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.43409  SlogP: 4.22804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152865  Sterimol/B1: 2.16815  Sterimol/B2: 3.42924  Sterimol/B3: 5.27571
  Sterimol/B4: 9.13826  Sterimol/L: 14.3865 
 
 Surface and Volume Properties
  Accessible surface: 583.681  Positive charged surface: 395.131  Negative charged surface: 188.55  Volume: 340.875
  Hydrophobic surface: 470.841  Hydrophilic surface: 112.84
 
 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.