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CHEMDIV-ZINC05142196

 MMsINC code: MMs00991564
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C19H25N3O2/c1-3-21(4-2)14-12-20-18(23)15-22-13-8-11-17(22)19(24)16-9-6-5-7-10-16/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.67272  SlogP: 2.4435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807574  Sterimol/B1: 2.13774  Sterimol/B2: 5.39255  Sterimol/B3: 5.66275
  Sterimol/B4: 5.91246  Sterimol/L: 16.9102 
 
 Surface and Volume Properties
  Accessible surface: 635.638  Positive charged surface: 415.574  Negative charged surface: 220.064  Volume: 339.5
  Hydrophobic surface: 507.544  Hydrophilic surface: 128.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00991565
CHEMDIV-ZINC05142196