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CHEMDIV-ZINC04675799

 MMsINC code: MMs00941454
Type: Neutral
Formula: C17H22N2O2
SMILES:   O=C1Nc2c(cccc2)C(C1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C17H22N2O2/c1-11-6-2-4-8-14(11)19-17(21)13-10-16(20)18-15-9-5-3-7-12(13)15/h3,5,7,9,11,13-14H,2,4,6,8,10H2,1H3,(H,18,20)(H,19,21)/t11-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.3728  SlogP: 2.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104285  Sterimol/B1: 2.84612  Sterimol/B2: 2.94082  Sterimol/B3: 4.46528
  Sterimol/B4: 6.77264  Sterimol/L: 14.1649 
 
 Surface and Volume Properties
  Accessible surface: 504.732  Positive charged surface: 335.324  Negative charged surface: 169.408  Volume: 287.125
  Hydrophobic surface: 408.733  Hydrophilic surface: 95.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.