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ASINEX-ZINC00221436

 MMsINC code: MMs00093855
Type: Neutral
Formula: C15H23NO
SMILES:   O1CCCC1CNC(CCc1ccccc1)C
InChI:   InChI=1/C15H23NO/c1-13(16-12-15-8-5-11-17-15)9-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.41085  SlogP: 2.77627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728366  Sterimol/B1: 2.19763  Sterimol/B2: 2.66406  Sterimol/B3: 4.10079
  Sterimol/B4: 7.88236  Sterimol/L: 15.4611 
 
 Surface and Volume Properties
  Accessible surface: 511.783  Positive charged surface: 371.147  Negative charged surface: 140.636  Volume: 259
  Hydrophobic surface: 476.726  Hydrophilic surface: 35.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00093856
ASINEX-ZINC00221436