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CHEMBRIDGE-ZINC04362066

 MMsINC code: MMs00768744
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)=101.511 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: 0.0414698  Sterimol/B1: 2.51576  Sterimol/B2: 3.41275  Sterimol/B3: 3.84964
  Sterimol/B4: 6.56888  Sterimol/L: 17.0934 
 
 Surface and Volume Properties
  Accessible surface: 573.681  Positive charged surface: 396.833  Negative charged surface: 176.848  Volume: 312.125
  Hydrophobic surface: 466.688  Hydrophilic surface: 106.993
 
 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.