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OTAVA-ZINC06144015

 MMsINC code: MMs02607538
Type: Tautomer
Formula: C26H26ClN3O4
SMILES:   Clc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC(C)
C)cc1
InChI:   InChI=1/C26H26ClN3O4/c1-17(2)34-21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)14-3-13-29-15-12-28-16-29/h4-12,15-17,23,31H,3,13-14H2,1-2H3/b24-22-/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.964 g/mol  logS: -5.79603  SlogP: 5.1976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151477  Sterimol/B1: 5.14743  Sterimol/B2: 5.49679  Sterimol/B3: 5.78536
  Sterimol/B4: 7.00533  Sterimol/L: 18.1856 
 
 Surface and Volume Properties
  Accessible surface: 743.357  Positive charged surface: 444.37  Negative charged surface: 298.987  Volume: 447
  Hydrophobic surface: 554.4  Hydrophilic surface: 188.957
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02607537
OTAVA-ZINC06144015