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ENAMINE-ZINC02646175

 MMsINC code: MMs01272312
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-/m1/s1

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Potential Energy
Epot(MMFF94)=103.617 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: 0.0718609  Sterimol/B1: 2.09613  Sterimol/B2: 2.84654  Sterimol/B3: 5.46002
  Sterimol/B4: 8.08844  Sterimol/L: 18.8167 
 
 Surface and Volume Properties
  Accessible surface: 675.996  Positive charged surface: 448.057  Negative charged surface: 227.939  Volume: 369.625
  Hydrophobic surface: 575.785  Hydrophilic surface: 100.211
 
 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.