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CHEMDIV-ZINC00104344

 MMsINC code: MMs00832879
Type: Neutral
Formula: C18H23N3O
SMILES:   O=C(Nc1cc(nc2c1cccc2)C)CN1CCC(CC1)C
InChI:   InChI=1/C18H23N3O/c1-13-7-9-21(10-8-13)12-18(22)20-17-11-14(2)19-16-6-4-3-5-15(16)17/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -3.65616  SlogP: 3.21362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499418  Sterimol/B1: 1.99123  Sterimol/B2: 3.14316  Sterimol/B3: 4.12081
  Sterimol/B4: 8.58511  Sterimol/L: 17.2019 
 
 Surface and Volume Properties
  Accessible surface: 567.439  Positive charged surface: 405.251  Negative charged surface: 157.352  Volume: 305
  Hydrophobic surface: 501.043  Hydrophilic surface: 66.396
 
 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


MMs00832880
CHEMDIV-ZINC00104344