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ENAMINE-ZINC05617517

 MMsINC code: MMs01628395
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C)c1cc(ccc1)CC(=O)NCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-24-19-4-2-3-15(10-19)11-20(23)22-6-5-21-12-16-7-17(13-21)9-18(8-16)14-21/h2-4,10,16-18H,5-9,11-14H2,1H3,(H,22,23)/t16-,17+,18-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -6.5027  SlogP: 3.96037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660498  Sterimol/B1: 2.26903  Sterimol/B2: 3.12276  Sterimol/B3: 4.62345
  Sterimol/B4: 6.26286  Sterimol/L: 18.1161 
 
 Surface and Volume Properties
  Accessible surface: 607.593  Positive charged surface: 473.611  Negative charged surface: 133.981  Volume: 337.25
  Hydrophobic surface: 551.522  Hydrophilic surface: 56.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.