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CHEMBLOCK-ZINC01443585

 MMsINC code: MMs00527555
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1NC(=O)N(C=C1NCCc1ccccc1)C(OCc1ccccc1)C
InChI:   InChI=1/C21H23N3O3/c1-16(27-15-18-10-6-3-7-11-18)24-14-19(20(25)23-21(24)26)22-13-12-17-8-4-2-5-9-17/h2-11,14,16,22H,12-13,15H2,1H3,(H,23,25,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=61.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.0874  SlogP: 3.04107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592215  Sterimol/B1: 2.20584  Sterimol/B2: 2.47344  Sterimol/B3: 5.58535
  Sterimol/B4: 8.79098  Sterimol/L: 19.328 
 
 Surface and Volume Properties
  Accessible surface: 667.532  Positive charged surface: 404.923  Negative charged surface: 262.609  Volume: 358.5
  Hydrophobic surface: 520.36  Hydrophilic surface: 147.172
 
 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.