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ENAMINE-ZINC02646176

 MMsINC code: MMs01272313
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)N1CCCCC1C
InChI:   InChI=1/C21H27N3O3/c1-15-9-7-8-12-23(15)19(25)14-27-21(26)20-16(2)22-24(17(20)3)13-18-10-5-4-6-11-18/h4-6,10-11,15H,7-9,12-14H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=104.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.63928  SlogP: 3.37244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722547  Sterimol/B1: 2.24132  Sterimol/B2: 4.22737  Sterimol/B3: 4.63709
  Sterimol/B4: 7.38537  Sterimol/L: 19.3779 
 
 Surface and Volume Properties
  Accessible surface: 671.1  Positive charged surface: 447.205  Negative charged surface: 223.894  Volume: 371.5
  Hydrophobic surface: 572.602  Hydrophilic surface: 98.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.