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PUBCHEM-ZINC01124326

 MMsINC code: MMs02774998
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NC12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C)NCc1ccccc1
InChI:   InChI=1/C25H30N2O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(28)26-16-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H2,26,27,28)/t20-,21+,24+,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -6.17479  SlogP: 5.35122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589845  Sterimol/B1: 2.40071  Sterimol/B2: 3.62371  Sterimol/B3: 3.62611
  Sterimol/B4: 8.64189  Sterimol/L: 19.6435 
 
 Surface and Volume Properties
  Accessible surface: 658.714  Positive charged surface: 448.683  Negative charged surface: 210.031  Volume: 387.5
  Hydrophobic surface: 602.972  Hydrophilic surface: 55.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.