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CHEMDIV-ZINC06772788

 MMsINC code: MMs01020389
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NC(CCc1occc1)C)C)C
InChI:   InChI=1/C23H23ClN4O2/c1-14(10-11-17-7-6-12-30-17)26-23(29)18-13-15(2)25-22-21(18)16(3)27-28(22)20-9-5-4-8-19(20)24/h4-9,12-14H,10-11H2,1-3H3,(H,26,29)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -6.98151  SlogP: 5.03481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325659  Sterimol/B1: 2.0037  Sterimol/B2: 3.21453  Sterimol/B3: 3.88307
  Sterimol/B4: 9.07903  Sterimol/L: 20.7867 
 
 Surface and Volume Properties
  Accessible surface: 707.204  Positive charged surface: 387.651  Negative charged surface: 314.436  Volume: 400.375
  Hydrophobic surface: 638.419  Hydrophilic surface: 68.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.