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CHEMDIV-ZINC06901326

 MMsINC code: MMs01059230
Type: Neutral
Formula: C25H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCC1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C25H28N2O2/c1-3-18-9-11-19(12-10-18)16-27-23-14-17(2)8-13-21(23)22(24(27)25(28)29)15-26-20-6-4-5-7-20/h3,8-14,20,26H,1,4-7,15-16H2,2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.72604  SlogP: 5.90422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768158  Sterimol/B1: 2.31537  Sterimol/B2: 3.65081  Sterimol/B3: 4.44127
  Sterimol/B4: 10.0645  Sterimol/L: 18.6791 
 
 Surface and Volume Properties
  Accessible surface: 681.05  Positive charged surface: 433.105  Negative charged surface: 244.02  Volume: 401.75
  Hydrophobic surface: 549.455  Hydrophilic surface: 131.595
 
 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.