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NIH-ZINC04034487

 MMsINC code: MMs02527339
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1cccc(CNN2C(=Nc3c(cccc3)C2=O)c2cc(ccc2)C)c1O
InChI:   InChI=1/C23H21N3O3/c1-15-7-5-8-16(13-15)22-25-19-11-4-3-10-18(19)23(28)26(22)24-14-17-9-6-12-20(29-2)21(17)27/h3-13,24,27H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.4809  SlogP: 4.21452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417032  Sterimol/B1: 2.15154  Sterimol/B2: 2.4033  Sterimol/B3: 4.27699
  Sterimol/B4: 10.7837  Sterimol/L: 17.4441 
 
 Surface and Volume Properties
  Accessible surface: 638.181  Positive charged surface: 421.891  Negative charged surface: 216.29  Volume: 371.875
  Hydrophobic surface: 556.574  Hydrophilic surface: 81.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.