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CHEMDIV-ZINC06772789

 MMsINC code: MMs01020390
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-/m1/s1

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Potential Energy
Epot(MMFF94)=97.9571 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: 0.135674  Sterimol/B1: 2.37261  Sterimol/B2: 3.02254  Sterimol/B3: 7.40693
  Sterimol/B4: 8.61072  Sterimol/L: 19.4063 
 
 Surface and Volume Properties
  Accessible surface: 715.194  Positive charged surface: 393.482  Negative charged surface: 316.596  Volume: 399.5
  Hydrophobic surface: 652.174  Hydrophilic surface: 63.02
 
 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.