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PUBCHEM-ZINC01017441

 MMsINC code: MMs02757954
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(Cc1ccccc1)c1cccnc1NC(=O)C1CCCCC1
InChI:   InChI=1/C19H22N2O2/c22-19(16-10-5-2-6-11-16)21-18-17(12-7-13-20-18)23-14-15-8-3-1-4-9-15/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -4.31289  SlogP: 4.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703459  Sterimol/B1: 2.51473  Sterimol/B2: 3.59559  Sterimol/B3: 3.7648
  Sterimol/B4: 10.2459  Sterimol/L: 14.6434 
 
 Surface and Volume Properties
  Accessible surface: 598.937  Positive charged surface: 413.759  Negative charged surface: 185.179  Volume: 313.375
  Hydrophobic surface: 548.802  Hydrophilic surface: 50.135
 
 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: no related molecules available.