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ENAMINE-ZINC03550737

 MMsINC code: MMs01503376
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)Nc1ccccc1)C
InChI:   InChI=1/C21H21N3O3/c1-14-19(15(2)24(23-14)18-12-8-5-9-13-18)21(26)27-16(3)20(25)22-17-10-6-4-7-11-17/h4-13,16H,1-3H3,(H,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=111.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.87094  SlogP: 3.67314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583244  Sterimol/B1: 2.17003  Sterimol/B2: 2.18804  Sterimol/B3: 5.72605
  Sterimol/B4: 7.09306  Sterimol/L: 19.8788 
 
 Surface and Volume Properties
  Accessible surface: 662.714  Positive charged surface: 358.883  Negative charged surface: 303.831  Volume: 356.375
  Hydrophobic surface: 563.852  Hydrophilic surface: 98.862
 
 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.