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CHEMDIV-ZINC06749346

 MMsINC code: MMs01012007
Type: Neutral
Formula: C25H30N2O2
SMILES:   O=C1C(\C(=N\CCCN(Cc2ccccc2)CC)\C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N2O2/c1-4-27(17-19-9-6-5-7-10-19)16-8-15-26-23-22(24(28)25(23)29)21-13-11-20(12-14-21)18(2)3/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3/b26-23-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -6.23126  SlogP: 4.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200763  Sterimol/B1: 2.56316  Sterimol/B2: 4.24209  Sterimol/B3: 6.87358
  Sterimol/B4: 9.06671  Sterimol/L: 15.7066 
 
 Surface and Volume Properties
  Accessible surface: 730.332  Positive charged surface: 441.343  Negative charged surface: 272.776  Volume: 411.125
  Hydrophobic surface: 556.611  Hydrophilic surface: 173.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01012008
CHEMDIV-ZINC06749346