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ANALYTICONDISCOVERY-ZINC03838939

 MMsINC code: MMs00026296
Type: Neutral
Formula: C18H22N4O3
SMILES:   O=C1N2C(C(NC(=O)NCC=C)CC2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C18H22N4O3/c1-2-9-19-18(25)21-13-8-10-22-15(13)16(23)20-14(17(22)24)11-12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2,(H,20,23)(H2,19,21,25)/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -2.66853  SlogP: 0.18217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037178  Sterimol/B1: 2.27103  Sterimol/B2: 3.55789  Sterimol/B3: 3.94127
  Sterimol/B4: 7.40955  Sterimol/L: 18.6901 
 
 Surface and Volume Properties
  Accessible surface: 615.381  Positive charged surface: 390.294  Negative charged surface: 225.087  Volume: 328.25
  Hydrophobic surface: 405.187  Hydrophilic surface: 210.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.