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NCID-ZINC01662001

 MMsINC code: MMs02298863
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1c(c2ncnc(Nc3ccccc3)c2cc1OC)C(O)c1ccccc1
InChI:   InChI=1/C23H21N3O3/c1-28-18-13-17-20(24-14-25-23(17)26-16-11-7-4-8-12-16)19(22(18)29-2)21(27)15-9-5-3-6-10-15/h3-14,21,27H,1-2H3,(H,24,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.70568  SlogP: 4.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943199  Sterimol/B1: 2.46711  Sterimol/B2: 2.63991  Sterimol/B3: 5.55788
  Sterimol/B4: 10.4051  Sterimol/L: 15.914 
 
 Surface and Volume Properties
  Accessible surface: 644.718  Positive charged surface: 428.368  Negative charged surface: 211.166  Volume: 371
  Hydrophobic surface: 555.71  Hydrophilic surface: 89.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.