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CHEMBLOCK-ZINC01441708

 MMsINC code: MMs00526944
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccccc1N1C(=O)C(N2CCC(CC2)c2[nH]c3c(n2)cccc3)CC1=O
InChI:   InChI=1/C22H21ClN4O2/c23-15-5-1-4-8-18(15)27-20(28)13-19(22(27)29)26-11-9-14(10-12-26)21-24-16-6-2-3-7-17(16)25-21/h1-8,14,19H,9-13H2,(H,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -5.03906  SlogP: 3.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631652  Sterimol/B1: 3.354  Sterimol/B2: 3.52757  Sterimol/B3: 4.47155
  Sterimol/B4: 6.34536  Sterimol/L: 19.7614 
 
 Surface and Volume Properties
  Accessible surface: 664.827  Positive charged surface: 371.251  Negative charged surface: 293.576  Volume: 371.875
  Hydrophobic surface: 565.982  Hydrophilic surface: 98.845
 
 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.