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CHEMBRIDGE-ZINC02773634

 MMsINC code: MMs00716218
Type: Neutral
Formula: C17H24N2O2
SMILES:   O1CCN(CC1)CCCNC(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C17H24N2O2/c1-15-3-5-16(6-4-15)7-8-17(20)18-9-2-10-19-11-13-21-14-12-19/h3-8H,2,9-14H2,1H3,(H,18,20)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.90189  SlogP: 1.84672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153139  Sterimol/B1: 2.81026  Sterimol/B2: 2.94456  Sterimol/B3: 3.42437
  Sterimol/B4: 5.60028  Sterimol/L: 20.5553 
 
 Surface and Volume Properties
  Accessible surface: 597.815  Positive charged surface: 429.614  Negative charged surface: 168.201  Volume: 303.375
  Hydrophobic surface: 530.13  Hydrophilic surface: 67.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00716219
CHEMBRIDGE-ZINC02773634