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CHEMDIV-ZINC06785132

 MMsINC code: MMs01023133
Type: Neutral
Formula: C20H22N4O3
SMILES:   O(C)c1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H22N4O3/c1-24(2)15-9-7-13(8-10-15)17-12-18(25)22-20(21-17)23-19(26)14-5-4-6-16(11-14)27-3/h4-11,17H,12H2,1-3H3,(H2,21,22,23,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.01807  SlogP: 2.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398639  Sterimol/B1: 2.83291  Sterimol/B2: 3.65943  Sterimol/B3: 4.36424
  Sterimol/B4: 9.44141  Sterimol/L: 17.4601 
 
 Surface and Volume Properties
  Accessible surface: 646.084  Positive charged surface: 459.382  Negative charged surface: 186.702  Volume: 352.125
  Hydrophobic surface: 512.653  Hydrophilic surface: 133.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.