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CHEMBLOCK-ZINC01432388

 MMsINC code: MMs00524405
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1NC(=O)N(C=C1NCCc1ccccc1)COC(C)c1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-16(18-10-6-3-7-11-18)27-15-24-14-19(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)=68.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.91217  SlogP: 3.04267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499243  Sterimol/B1: 2.63791  Sterimol/B2: 4.22535  Sterimol/B3: 4.58603
  Sterimol/B4: 5.87122  Sterimol/L: 20.3972 
 
 Surface and Volume Properties
  Accessible surface: 653.984  Positive charged surface: 401  Negative charged surface: 252.985  Volume: 357.625
  Hydrophobic surface: 504.133  Hydrophilic surface: 149.851
 
 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.