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CHEMBRIDGE-ZINC02828205

 MMsINC code: MMs00721528
Type: Ionized
Formula: C17H27N2O2+
SMILES:   O(C)c1ccccc1C[NH+]1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C17H26N2O2/c1-13(2)18-17(20)14-8-10-19(11-9-14)12-15-6-4-5-7-16(15)21-3/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -2.41817  SlogP: 1.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129355  Sterimol/B1: 2.74591  Sterimol/B2: 3.50888  Sterimol/B3: 4.82552
  Sterimol/B4: 6.16342  Sterimol/L: 16.3341 
 
 Surface and Volume Properties
  Accessible surface: 570.52  Positive charged surface: 440.034  Negative charged surface: 130.486  Volume: 313.375
  Hydrophobic surface: 482.927  Hydrophilic surface: 87.593
 
 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:


MMs00721527
CHEMBRIDGE-ZINC02828205