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ANALYTICONDISCOVERY-ZINC03840268

 MMsINC code: MMs00027109
Type: Neutral
Formula: C19H24N4O4
SMILES:   O=C1N(c2cc(ccc2)C(=O)C)C(=O)N2C1CC(NC(=O)NC(C)C)CC2
InChI:   InChI=1/C19H24N4O4/c1-11(2)20-18(26)21-14-7-8-22-16(10-14)17(25)23(19(22)27)15-6-4-5-13(9-15)12(3)24/h4-6,9,11,14,16H,7-8,10H2,1-3H3,(H2,20,21,26)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -3.28522  SlogP: 1.8964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474195  Sterimol/B1: 3.08575  Sterimol/B2: 3.63248  Sterimol/B3: 4.22371
  Sterimol/B4: 6.19405  Sterimol/L: 19.498 
 
 Surface and Volume Properties
  Accessible surface: 634.356  Positive charged surface: 404.035  Negative charged surface: 230.321  Volume: 350.875
  Hydrophobic surface: 443.013  Hydrophilic surface: 191.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.