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CHEMDIV-ZINC06737927

 MMsINC code: MMs01006195
Type: Neutral
Formula: C21H21N3O3
SMILES:   O1CCN(CC1)c1cc(NC(C)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C21H21N3O3/c1-12(2)22-15-11-16(24-7-9-26-10-8-24)19-18-17(15)20(25)13-5-3-4-6-14(13)21(18)27-23-19/h3-6,11-12,22H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -5.37017  SlogP: 3.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762363  Sterimol/B1: 2.05946  Sterimol/B2: 2.83165  Sterimol/B3: 4.32381
  Sterimol/B4: 9.53333  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 599.878  Positive charged surface: 406.163  Negative charged surface: 188.611  Volume: 341.25
  Hydrophobic surface: 467.555  Hydrophilic surface: 132.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.