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ANALYTICONDISCOVERY-ZINC03838888

 MMsINC code: MMs00026262
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C1N2C(CC(NC(=O)NC(C)C)C2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C18H24N4O3/c1-11(2)19-18(25)20-13-9-15-16(23)21-14(17(24)22(15)10-13)8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,21,23)(H2,19,20,25)/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -2.82672  SlogP: 0.40457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333471  Sterimol/B1: 2.33216  Sterimol/B2: 3.56942  Sterimol/B3: 4.12003
  Sterimol/B4: 4.95705  Sterimol/L: 19.9762 
 
 Surface and Volume Properties
  Accessible surface: 618.098  Positive charged surface: 403.872  Negative charged surface: 214.225  Volume: 334
  Hydrophobic surface: 424.244  Hydrophilic surface: 193.854
 
 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.