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COMGENEX-ZINC04489911

 MMsINC code: MMs01141401
Type: Neutral
Formula: C21H23ClN4O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCN(C)C)-c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C21H23ClN4O2/c1-25(2)11-10-23-21(27)20-14-19(15-6-4-9-18(12-15)28-3)24-26(20)17-8-5-7-16(22)13-17/h4-9,12-14H,10-11H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=93.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -4.91558  SlogP: 3.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251049  Sterimol/B1: 2.93588  Sterimol/B2: 3.96698  Sterimol/B3: 4.5519
  Sterimol/B4: 9.34138  Sterimol/L: 19.3353 
 
 Surface and Volume Properties
  Accessible surface: 698.899  Positive charged surface: 457.408  Negative charged surface: 241.492  Volume: 382
  Hydrophobic surface: 638.243  Hydrophilic surface: 60.656
 
 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


MMs01141402
COMGENEX-ZINC04489911