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ENAMINE-ZINC05703998

 MMsINC code: MMs01636297
Type: Neutral
Formula: C21H28N2O2
SMILES:   O=C(NCC(=O)Nc1cc(ccc1)C)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H28N2O2/c1-14-3-2-4-18(5-14)23-20(25)13-22-19(24)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,24)(H,23,25)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -6.77345  SlogP: 3.65622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382867  Sterimol/B1: 2.69978  Sterimol/B2: 3.34757  Sterimol/B3: 4.50867
  Sterimol/B4: 5.58515  Sterimol/L: 19.3621 
 
 Surface and Volume Properties
  Accessible surface: 609.337  Positive charged surface: 448.534  Negative charged surface: 160.803  Volume: 340.375
  Hydrophobic surface: 531.988  Hydrophilic surface: 77.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.