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IBS-ZINC01794762

 MMsINC code: MMs01775260
Type: Neutral
Formula: C25H22ClN3O
SMILES:   Clc1cc2c([nH]c(C(=O)NNC(=C)c3ccc(cc3)CC)c2-c2ccccc2)cc1
InChI:   InChI=1/C25H22ClN3O/c1-3-17-9-11-18(12-10-17)16(2)28-29-25(30)24-23(19-7-5-4-6-8-19)21-15-20(26)13-14-22(21)27-24/h4-15,27-28H,2-3H2,1H3,(H,29,30)

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Potential Energy
Epot(MMFF94)=111.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.924 g/mol  logS: -8.15061  SlogP: 5.95597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216759  Sterimol/B1: 2.43657  Sterimol/B2: 4.37491  Sterimol/B3: 6.10187
  Sterimol/B4: 6.51882  Sterimol/L: 21.4729 
 
 Surface and Volume Properties
  Accessible surface: 716.017  Positive charged surface: 358.58  Negative charged surface: 353.147  Volume: 403.875
  Hydrophobic surface: 598.217  Hydrophilic surface: 117.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.