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CHEMDIV-ZINC00270229

 MMsINC code: MMs00848887
Type: Neutral
Formula: C17H24N2O
SMILES:   O=C(NC1CCCC1)C(N1CCCC1)c1ccccc1
InChI:   InChI=1/C17H24N2O/c20-17(18-15-10-4-5-11-15)16(19-12-6-7-13-19)14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,18,20)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.9372  SlogP: 2.9778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112696  Sterimol/B1: 2.474  Sterimol/B2: 3.46665  Sterimol/B3: 3.7413
  Sterimol/B4: 9.44828  Sterimol/L: 13.2461 
 
 Surface and Volume Properties
  Accessible surface: 530.952  Positive charged surface: 389.209  Negative charged surface: 141.743  Volume: 290.25
  Hydrophobic surface: 506.502  Hydrophilic surface: 24.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00848888
CHEMDIV-ZINC00270229