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CHEMDIV-ZINC07004230

 MMsINC code: MMs01070337
Type: Neutral
Formula: C20H22ClN5O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C1CCCN(C1)c1ncnc2onc(c12)C
InChI:   InChI=1/C20H22ClN5O2/c1-13-17-18(23-12-24-20(17)28-25-13)26-10-2-3-15(11-26)19(27)22-9-8-14-4-6-16(21)7-5-14/h4-7,12,15H,2-3,8-11H2,1H3,(H,22,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.882 g/mol  logS: -5.14242  SlogP: 3.15489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840212  Sterimol/B1: 2.26851  Sterimol/B2: 2.44747  Sterimol/B3: 6.59263
  Sterimol/B4: 6.66137  Sterimol/L: 20.0542 
 
 Surface and Volume Properties
  Accessible surface: 663.662  Positive charged surface: 399.457  Negative charged surface: 260.912  Volume: 365.875
  Hydrophobic surface: 516.846  Hydrophilic surface: 146.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.