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PUBCHEM-ZINC01852410

 MMsINC code: MMs02826381
Type: Neutral
Formula: C18H25N3O2
SMILES:   OCC(NC(=O)C1CCN(CC1)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C18H25N3O2/c1-13(12-22)20-18(23)14-6-8-21(9-7-14)11-15-10-19-17-5-3-2-4-16(15)17/h2-5,10,13-14,19,22H,6-9,11-12H2,1H3,(H,20,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.15233  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945191  Sterimol/B1: 2.10065  Sterimol/B2: 4.73491  Sterimol/B3: 5.2312
  Sterimol/B4: 6.10279  Sterimol/L: 15.4709 
 
 Surface and Volume Properties
  Accessible surface: 584.846  Positive charged surface: 421.408  Negative charged surface: 160.025  Volume: 316.5
  Hydrophobic surface: 432.808  Hydrophilic surface: 152.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02826382
PUBCHEM-ZINC01852410