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PUBCHEM-ZINC05847336

 MMsINC code: MMs03414485
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(NCCN(CC)CC)c1ccc(NC(=O)C(C)=C)cc1
InChI:   InChI=1/C17H25N3O2/c1-5-20(6-2)12-11-18-17(22)14-7-9-15(10-8-14)19-16(21)13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3,(H,18,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.79859  SlogP: 2.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206576  Sterimol/B1: 2.3505  Sterimol/B2: 2.43906  Sterimol/B3: 4.26732
  Sterimol/B4: 6.13767  Sterimol/L: 19.9333 
 
 Surface and Volume Properties
  Accessible surface: 618.547  Positive charged surface: 403.772  Negative charged surface: 214.776  Volume: 317
  Hydrophobic surface: 456.019  Hydrophilic surface: 162.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03414486
PUBCHEM-ZINC05847336