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CHEMBRIDGE-ZINC02842865

 MMsINC code: MMs00724919
Type: Ionized
Formula: C14H23N2O2+
SMILES:   O(C)c1ccc(cc1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C14H22N2O2/c1-4-16(5-2)11-10-15-14(17)12-6-8-13(18-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.10931  SlogP: 0.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454572  Sterimol/B1: 2.21405  Sterimol/B2: 3.00638  Sterimol/B3: 3.75007
  Sterimol/B4: 6.18203  Sterimol/L: 17.4208 
 
 Surface and Volume Properties
  Accessible surface: 534.206  Positive charged surface: 402.109  Negative charged surface: 132.097  Volume: 273.625
  Hydrophobic surface: 427.093  Hydrophilic surface: 107.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00724918
CHEMBRIDGE-ZINC02842865