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COMGENEX-ZINC06689036

 MMsINC code: MMs01184117
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CC1)C(C)C
InChI:   InChI=1/C21H29N3O/c1-14(2)21(25)24(18-6-7-18)13-20-22-8-9-23(20)12-19-16(4)10-15(3)11-17(19)5/h8-11,14,18H,6-7,12-13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.90801  SlogP: 4.53646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186124  Sterimol/B1: 4.12559  Sterimol/B2: 5.03783  Sterimol/B3: 5.28922
  Sterimol/B4: 5.78803  Sterimol/L: 16.2814 
 
 Surface and Volume Properties
  Accessible surface: 595.062  Positive charged surface: 396.611  Negative charged surface: 198.451  Volume: 359.75
  Hydrophobic surface: 491.462  Hydrophilic surface: 103.6
 
 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.