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CHEMBRIDGE-ZINC02049850

 MMsINC code: MMs00700823
Type: Neutral
Formula: C17H21NO
SMILES:   O(CCCCNC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C17H21NO/c1-18-13-7-8-14-19-17-12-6-5-11-16(17)15-9-3-2-4-10-15/h2-6,9-12,18H,7-8,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.03212  SlogP: 3.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383081  Sterimol/B1: 3.00123  Sterimol/B2: 3.23485  Sterimol/B3: 5.31077
  Sterimol/B4: 6.77065  Sterimol/L: 15.65 
 
 Surface and Volume Properties
  Accessible surface: 554.604  Positive charged surface: 390.335  Negative charged surface: 159.667  Volume: 279.75
  Hydrophobic surface: 528.588  Hydrophilic surface: 26.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00700824
CHEMBRIDGE-ZINC02049850