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ENAMINE-ZINC06084906

 MMsINC code: MMs01654348
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)c1cccc(C)c1C
InChI:   InChI=1/C25H34N2O2/c1-15-5-4-6-22(16(15)2)27-14-21(10-23(27)28)24(29)26-17(3)25-11-18-7-19(12-25)9-20(8-18)13-25/h4-6,17-21H,7-14H2,1-3H3,(H,26,29)/t17-,18-,19+,20-,21-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -6.12011  SlogP: 4.37744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522452  Sterimol/B1: 3.22888  Sterimol/B2: 3.57086  Sterimol/B3: 4.72135
  Sterimol/B4: 6.03928  Sterimol/L: 19.0389 
 
 Surface and Volume Properties
  Accessible surface: 664.255  Positive charged surface: 456.335  Negative charged surface: 207.92  Volume: 404.125
  Hydrophobic surface: 589.172  Hydrophilic surface: 75.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.