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CHEMBLOCK-ZINC04738648

 MMsINC code: MMs00575239
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccc(N2C(=O)C(NC3CCN(CC3)c3ncccn3)CC2=O)cc1
InChI:   InChI=1/C19H20ClN5O2/c20-13-2-4-15(5-3-13)25-17(26)12-16(18(25)27)23-14-6-10-24(11-7-14)19-21-8-1-9-22-19/h1-5,8-9,14,16,23H,6-7,10-12H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -4.17901  SlogP: 2.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482933  Sterimol/B1: 2.78069  Sterimol/B2: 3.87822  Sterimol/B3: 4.56411
  Sterimol/B4: 6.15206  Sterimol/L: 19.8697 
 
 Surface and Volume Properties
  Accessible surface: 634.055  Positive charged surface: 398.436  Negative charged surface: 235.619  Volume: 349.125
  Hydrophobic surface: 524.829  Hydrophilic surface: 109.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.