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CHEMBRIDGE-ZINC04362070

 MMsINC code: MMs00768745
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1NC2C(NC1CC(=O)Nc1cc(C)c(cc1)C)CCCC2
InChI:   InChI=1/C18H25N3O2/c1-11-7-8-13(9-12(11)2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-9,14-16,20H,3-6,10H2,1-2H3,(H,19,22)(H,21,23)/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.461  SlogP: 2.03124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560186  Sterimol/B1: 3.04084  Sterimol/B2: 3.1701  Sterimol/B3: 4.85238
  Sterimol/B4: 6.68673  Sterimol/L: 17.214 
 
 Surface and Volume Properties
  Accessible surface: 586.142  Positive charged surface: 408.687  Negative charged surface: 177.454  Volume: 315.75
  Hydrophobic surface: 479.031  Hydrophilic surface: 107.111
 
 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.