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AURORAFEINCHEMIE-ZINC05483374

 MMsINC code: MMs00475743
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(=O)NC(C)c1n2c(nn1)C=CC=C2
InChI:   InChI=1/C20H21ClN4O/c1-14(18-24-23-17-6-2-5-13-25(17)18)22-19(26)20(11-3-4-12-20)15-7-9-16(21)10-8-15/h2,5-10,13-14H,3-4,11-12H2,1H3,(H,22,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -4.81076  SlogP: 4.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127775  Sterimol/B1: 2.24834  Sterimol/B2: 4.52282  Sterimol/B3: 5.8566
  Sterimol/B4: 7.09113  Sterimol/L: 16.0597 
 
 Surface and Volume Properties
  Accessible surface: 611.166  Positive charged surface: 309.357  Negative charged surface: 301.809  Volume: 344.75
  Hydrophobic surface: 531.191  Hydrophilic surface: 79.975
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.