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CHEMBRIDGE-ZINC03003944

 MMsINC code: MMs00751816
Type: Ionized
Formula: C18H25N2O2+
SMILES:   O(Cc1ccccc1)c1ccc(OCCC[NH2+]CCN)cc1
InChI:   InChI=1/C18H24N2O2/c19-11-13-20-12-4-14-21-17-7-9-18(10-8-17)22-15-16-5-2-1-3-6-16/h1-3,5-10,20H,4,11-15,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -2.88922  SlogP: 1.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208909  Sterimol/B1: 2.90732  Sterimol/B2: 3.62241  Sterimol/B3: 3.69359
  Sterimol/B4: 4.64242  Sterimol/L: 23.4447 
 
 Surface and Volume Properties
  Accessible surface: 642.909  Positive charged surface: 465.856  Negative charged surface: 177.053  Volume: 320.875
  Hydrophobic surface: 527.078  Hydrophilic surface: 115.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00751815
CHEMBRIDGE-ZINC03003944