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MAYBRIDGE-ZINC00130597

 MMsINC code: MMs02137224
Type: Neutral
Formula: C17H23N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1[nH]c2c(cc(cc2)CC)c1
InChI:   InChI=1/C17H23N3O2/c1-2-13-3-4-15-14(11-13)12-16(19-15)17(21)18-5-6-20-7-9-22-10-8-20/h3-4,11-12,19H,2,5-10H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.15234  SlogP: 1.79227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221293  Sterimol/B1: 2.2807  Sterimol/B2: 3.41418  Sterimol/B3: 3.92599
  Sterimol/B4: 4.74333  Sterimol/L: 19.7093 
 
 Surface and Volume Properties
  Accessible surface: 588.869  Positive charged surface: 427.792  Negative charged surface: 155.894  Volume: 305
  Hydrophobic surface: 478.188  Hydrophilic surface: 110.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02137225
MAYBRIDGE-ZINC00130597