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CHEMBLOCK-ZINC01443587

 MMsINC code: MMs00527557
Type: Neutral
Formula: C20H21N3O3
SMILES:   O=C1NC(=O)N(C=C1NCc1ccccc1)C(OCc1ccccc1)C
InChI:   InChI=1/C20H21N3O3/c1-15(26-14-17-10-6-3-7-11-17)23-13-18(19(24)22-20(23)25)21-12-16-8-4-2-5-9-16/h2-11,13,15,21H,12,14H2,1H3,(H,22,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.02593  SlogP: 3.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929209  Sterimol/B1: 2.04184  Sterimol/B2: 2.93769  Sterimol/B3: 5.99132
  Sterimol/B4: 8.6188  Sterimol/L: 16.7371 
 
 Surface and Volume Properties
  Accessible surface: 636.715  Positive charged surface: 380.75  Negative charged surface: 255.965  Volume: 341.125
  Hydrophobic surface: 490.194  Hydrophilic surface: 146.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.