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ENAMINE-ZINC03216002

 MMsINC code: MMs01310031
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C27H30N2O2/c1-26(2)14-19-15-27(3,16-26)17-29(19)25(30)22-13-24(18-9-11-20(31-4)12-10-18)28-23-8-6-5-7-21(22)23/h5-13,19H,14-17H2,1-4H3/t19-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.87242  SlogP: 5.9512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833092  Sterimol/B1: 2.55503  Sterimol/B2: 5.55493  Sterimol/B3: 6.29547
  Sterimol/B4: 7.77597  Sterimol/L: 16.8362 
 
 Surface and Volume Properties
  Accessible surface: 675.998  Positive charged surface: 447.906  Negative charged surface: 219.125  Volume: 420.375
  Hydrophobic surface: 575.511  Hydrophilic surface: 100.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.