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CHEMDIV-ZINC06803488

 MMsINC code: MMs01030642
Type: Neutral
Formula: C25H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCC(CC1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C25H30N2O2/c1-17-7-11-19(12-8-17)16-27-23-6-4-3-5-21(23)22(24(27)25(28)29)15-26-20-13-9-18(2)10-14-20/h3-8,11-12,18,20,26H,9-10,13-16H2,1-2H3,(H,28,29)/t18-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.65979  SlogP: 5.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552534  Sterimol/B1: 2.1747  Sterimol/B2: 2.72614  Sterimol/B3: 5.67163
  Sterimol/B4: 8.8167  Sterimol/L: 19.4147 
 
 Surface and Volume Properties
  Accessible surface: 682.807  Positive charged surface: 454.245  Negative charged surface: 223.428  Volume: 406.625
  Hydrophobic surface: 572.584  Hydrophilic surface: 110.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.