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OTAVA-ZINC06143746

 MMsINC code: MMs02606688
Type: Tautomer
Formula: C23H21ClN4O4
SMILES:   Clc1cc(ccc1OC)/C(/O)=C\1/C(N(CCCn2ccnc2)C(=O)C/1=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/h3-9,12-14,20,29H,2,10-11H2,1H3/b21-19-/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.898 g/mol  logS: -3.88347  SlogP: 3.814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117737  Sterimol/B1: 2.79205  Sterimol/B2: 4.68638  Sterimol/B3: 5.1293
  Sterimol/B4: 8.75749  Sterimol/L: 16.641 
 
 Surface and Volume Properties
  Accessible surface: 661.838  Positive charged surface: 437.181  Negative charged surface: 224.657  Volume: 407.25
  Hydrophobic surface: 497.185  Hydrophilic surface: 164.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02606687
OTAVA-ZINC06143746