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CHEMDIV-ZINC04910302

 MMsINC code: MMs00964277
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C25H29N3O/c1-3-18-11-5-8-14-22(18)26-24-16-20(19-12-6-9-15-23(19)27-24)25(29)28-21-13-7-4-10-17(21)2/h5-6,8-9,11-12,14-17,21H,3-4,7,10,13H2,1-2H3,(H,26,27)(H,28,29)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.39973  SlogP: 5.84927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555873  Sterimol/B1: 2.33804  Sterimol/B2: 3.74628  Sterimol/B3: 4.23612
  Sterimol/B4: 11.417  Sterimol/L: 18.2808 
 
 Surface and Volume Properties
  Accessible surface: 687.627  Positive charged surface: 448.115  Negative charged surface: 233.943  Volume: 402
  Hydrophobic surface: 604.651  Hydrophilic surface: 82.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.