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PUBCHEM-ZINC03734748

 MMsINC code: MMs03063108
Type: Ionized
Formula: C17H23N2O+
SMILES:   O(CC)c1c2nc(ccc2c(cc1)C1[NH2+]CCCC1)C
InChI:   InChI=1/C17H22N2O/c1-3-20-16-10-9-13(15-6-4-5-11-18-15)14-8-7-12(2)19-17(14)16/h7-10,15,18H,3-6,11H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.13466  SlogP: 2.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565301  Sterimol/B1: 2.47485  Sterimol/B2: 3.369  Sterimol/B3: 3.58767
  Sterimol/B4: 8.20483  Sterimol/L: 15.033 
 
 Surface and Volume Properties
  Accessible surface: 543.052  Positive charged surface: 412.034  Negative charged surface: 126.535  Volume: 289.875
  Hydrophobic surface: 470.352  Hydrophilic surface: 72.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03063107
PUBCHEM-ZINC03734748