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IFLAB-ZINC04314982

 MMsINC code: MMs02039111
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)N2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C23H23ClN4O2/c24-17-5-7-18(8-6-17)28-14-16(13-21(28)29)23(30)27-11-9-15(10-12-27)22-25-19-3-1-2-4-20(19)26-22/h1-8,15-16H,9-14H2,(H,25,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -4.57692  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483065  Sterimol/B1: 2.70954  Sterimol/B2: 4.07484  Sterimol/B3: 4.08438
  Sterimol/B4: 5.14949  Sterimol/L: 22.8805 
 
 Surface and Volume Properties
  Accessible surface: 680.493  Positive charged surface: 390.985  Negative charged surface: 289.508  Volume: 391.375
  Hydrophobic surface: 583.137  Hydrophilic surface: 97.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.