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OAKWOOD-ZINC04290035

 MMsINC code: MMs02550819
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C[NH+]1CCCC1
InChI:   InChI=1/C17H24N2O2/c20-17(21-14-15-7-2-1-3-8-15)19-12-6-9-16(19)13-18-10-4-5-11-18/h1-3,7-8,16H,4-6,9-14H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.4801  SlogP: 1.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915773  Sterimol/B1: 3.55604  Sterimol/B2: 3.88398  Sterimol/B3: 4.11013
  Sterimol/B4: 6.7855  Sterimol/L: 16.1118 
 
 Surface and Volume Properties
  Accessible surface: 570.977  Positive charged surface: 442.877  Negative charged surface: 128.101  Volume: 303.125
  Hydrophobic surface: 534.519  Hydrophilic surface: 36.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02550818
OAKWOOD-ZINC04290035