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CHEMBRIDGE-ZINC00436612

 MMsINC code: MMs00614569
Type: Neutral
Formula: C19H21NO
SMILES:   O=C(C(CN1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO/c21-19(17-11-5-2-6-12-17)18(15-20-13-7-8-14-20)16-9-3-1-4-10-16/h1-6,9-12,18H,7-8,13-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -3.84399  SlogP: 3.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208625  Sterimol/B1: 2.54419  Sterimol/B2: 3.63604  Sterimol/B3: 4.55567
  Sterimol/B4: 8.09594  Sterimol/L: 14.2701 
 
 Surface and Volume Properties
  Accessible surface: 538.892  Positive charged surface: 344.683  Negative charged surface: 194.209  Volume: 296.625
  Hydrophobic surface: 516.611  Hydrophilic surface: 22.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00614570
CHEMBRIDGE-ZINC00436612