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ENAMINE-ZINC03514992

 MMsINC code: MMs01485548
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)NC1CCCC1)C
InChI:   InChI=1/C21H24N2O3/c1-13(20(24)22-14-7-2-3-8-14)26-21(25)19-15-9-4-5-11-17(15)23-18-12-6-10-16(18)19/h4-5,9,11,13-14H,2-3,6-8,10,12H2,1H3,(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.38444  SlogP: 3.32754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05049  Sterimol/B1: 3.05329  Sterimol/B2: 3.91227  Sterimol/B3: 4.75944
  Sterimol/B4: 8.10639  Sterimol/L: 17.0454 
 
 Surface and Volume Properties
  Accessible surface: 633.669  Positive charged surface: 410.886  Negative charged surface: 217.092  Volume: 348.25
  Hydrophobic surface: 534.412  Hydrophilic surface: 99.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.