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ENAMINE-ZINC06787659

 MMsINC code: MMs01697527
Type: Neutral
Formula: C16H23NO
SMILES:   O(C)c1ccc(cc1)CCNCC1CCC=CC1
InChI:   InChI=1/C16H23NO/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-3,7-10,15,17H,4-6,11-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.24728  SlogP: 3.18357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045776  Sterimol/B1: 2.45611  Sterimol/B2: 3.26335  Sterimol/B3: 4.47002
  Sterimol/B4: 4.60932  Sterimol/L: 18.3522 
 
 Surface and Volume Properties
  Accessible surface: 535.591  Positive charged surface: 401.413  Negative charged surface: 134.178  Volume: 272.375
  Hydrophobic surface: 484.634  Hydrophilic surface: 50.957
 
 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


MMs01697528
ENAMINE-ZINC06787659