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CHEMDIV-ZINC00426323

 MMsINC code: MMs00851508
Type: Neutral
Formula: C19H23N3O2
SMILES:   o1nc(c2CCCCc12)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H23N3O2/c23-19(18-16-8-4-5-9-17(16)24-20-18)22-12-10-21(11-13-22)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -3.12773  SlogP: 2.77774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374409  Sterimol/B1: 2.81782  Sterimol/B2: 3.15254  Sterimol/B3: 4.02674
  Sterimol/B4: 4.87383  Sterimol/L: 18.5665 
 
 Surface and Volume Properties
  Accessible surface: 582.526  Positive charged surface: 421.95  Negative charged surface: 160.575  Volume: 320.625
  Hydrophobic surface: 527.748  Hydrophilic surface: 54.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00851509
CHEMDIV-ZINC00426323