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ANALYTICONDISCOVERY-ZINC04237117

 MMsINC code: MMs00032972
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccc(cc1)C1=CC=C2N(CC3CC2CN(C3)C(=O)c2ccncc2)C1=O
InChI:   InChI=1/C23H20ClN3O2/c24-19-3-1-16(2-4-19)20-5-6-21-18-11-15(13-27(21)23(20)29)12-26(14-18)22(28)17-7-9-25-10-8-17/h1-10,15,18H,11-14H2/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -4.30353  SlogP: 3.6366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137479  Sterimol/B1: 3.76041  Sterimol/B2: 3.96991  Sterimol/B3: 4.80056
  Sterimol/B4: 7.51278  Sterimol/L: 15.2419 
 
 Surface and Volume Properties
  Accessible surface: 598.401  Positive charged surface: 366.36  Negative charged surface: 232.041  Volume: 370.75
  Hydrophobic surface: 533.06  Hydrophilic surface: 65.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.