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IFLAB-ZINC04479112

 MMsINC code: MMs02052591
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)Nc2cc(cc(c2)C)C)C3=O)ccc1
InChI:   InChI=1/C21H18ClN5O2/c1-13-6-14(2)8-16(7-13)25-19(28)11-26-12-23-20-18(21(26)29)10-24-27(20)17-5-3-4-15(22)9-17/h3-10,12H,11H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=100.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -6.12547  SlogP: 3.89684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951258  Sterimol/B1: 3.0484  Sterimol/B2: 4.84685  Sterimol/B3: 6.12308
  Sterimol/B4: 6.1472  Sterimol/L: 19.7717 
 
 Surface and Volume Properties
  Accessible surface: 680.901  Positive charged surface: 377.664  Negative charged surface: 303.236  Volume: 370.25
  Hydrophobic surface: 564.793  Hydrophilic surface: 116.108
 
 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: no related molecules available.