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OTAVA-ZINC06143746

 MMsINC code: MMs02606689
Type: Tautomer
Formula: C23H21ClN4O4
SMILES:   Clc1cc(ccc1OC)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H21ClN4O4/c1-32-18-4-3-16(13-17(18)24)21(29)19-20(15-5-7-25-8-6-15)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h3-9,12-14,19-20H,2,10-11H2,1H3/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=101.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.898 g/mol  logS: -3.78181  SlogP: 3.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657631  Sterimol/B1: 3.91478  Sterimol/B2: 4.86738  Sterimol/B3: 5.17489
  Sterimol/B4: 5.30186  Sterimol/L: 20.1816 
 
 Surface and Volume Properties
  Accessible surface: 697.216  Positive charged surface: 444.072  Negative charged surface: 253.143  Volume: 407.375
  Hydrophobic surface: 545.755  Hydrophilic surface: 151.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02606687
OTAVA-ZINC06143746