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COMGENEX-ZINC06723828

 MMsINC code: MMs01194571
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C26H33N3O/c1-18(2)15-29(26(30)23-9-7-19(3)8-10-23)17-25-27-11-12-28(25)16-24-21(5)13-20(4)14-22(24)6/h7-14,18H,15-17H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -5.9173  SlogP: 5.99628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081828  Sterimol/B1: 2.35269  Sterimol/B2: 4.26379  Sterimol/B3: 4.86103
  Sterimol/B4: 9.94915  Sterimol/L: 16.8214 
 
 Surface and Volume Properties
  Accessible surface: 691.157  Positive charged surface: 458.034  Negative charged surface: 233.123  Volume: 429
  Hydrophobic surface: 609.689  Hydrophilic surface: 81.468
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.