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CHEMDIV-ZINC06945195

 MMsINC code: MMs01067419
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cc(OC)cc1)C(=O)NC1CCCC1
InChI:   InChI=1/C25H29N3O3/c1-30-18-9-7-16(8-10-18)24-23-20(21-15-19(31-2)11-12-22(21)27-23)13-14-28(24)25(29)26-17-5-3-4-6-17/h7-12,15,17,24,27H,3-6,13-14H2,1-2H3,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.71751  SlogP: 4.88027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146281  Sterimol/B1: 2.56047  Sterimol/B2: 3.84719  Sterimol/B3: 5.52166
  Sterimol/B4: 12.3369  Sterimol/L: 17.8365 
 
 Surface and Volume Properties
  Accessible surface: 714.734  Positive charged surface: 522.194  Negative charged surface: 187.101  Volume: 413
  Hydrophobic surface: 645.977  Hydrophilic surface: 68.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.