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IFLAB-ZINC04031859

 MMsINC code: MMs02007637
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C(NC(C(=O)N1CCCCC1)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
InChI:   InChI=1/C25H34N2O2/c1-17-5-7-21(8-6-17)23(28)26-22(24(29)27-9-3-2-4-10-27)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,22H,2-4,9-16H2,1H3,(H,26,28)/t18-,19+,20-,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -6.54338  SlogP: 4.32232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128061  Sterimol/B1: 3.70081  Sterimol/B2: 4.37431  Sterimol/B3: 4.47399
  Sterimol/B4: 7.09562  Sterimol/L: 17.1761 
 
 Surface and Volume Properties
  Accessible surface: 634.086  Positive charged surface: 460.359  Negative charged surface: 173.727  Volume: 400.75
  Hydrophobic surface: 590.096  Hydrophilic surface: 43.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.