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COMGENEX-ZINC04907600

 MMsINC code: MMs01166962
Type: Neutral
Formula: C21H21ClN4O3
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)c2onc(n2)-c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C21H21ClN4O3/c1-28-18-7-5-14(6-8-18)19-24-20(29-25-19)15-9-11-26(12-10-15)21(27)23-17-4-2-3-16(22)13-17/h2-8,13,15H,9-12H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=82.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.877 g/mol  logS: -6.16203  SlogP: 4.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364975  Sterimol/B1: 3.32015  Sterimol/B2: 3.34652  Sterimol/B3: 4.38292
  Sterimol/B4: 5.50104  Sterimol/L: 23.2861 
 
 Surface and Volume Properties
  Accessible surface: 695.299  Positive charged surface: 416.846  Negative charged surface: 278.453  Volume: 375
  Hydrophobic surface: 603.868  Hydrophilic surface: 91.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.