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PUBCHEM-ZINC05421050

 MMsINC code: MMs03264126
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)CCCC)C
InChI:   InChI=1/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/p+1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -3.69527  SlogP: 2.15577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712868  Sterimol/B1: 2.81555  Sterimol/B2: 3.23162  Sterimol/B3: 3.88429
  Sterimol/B4: 9.39131  Sterimol/L: 15.1361 
 
 Surface and Volume Properties
  Accessible surface: 561.28  Positive charged surface: 406.632  Negative charged surface: 149.006  Volume: 296.375
  Hydrophobic surface: 461.628  Hydrophilic surface: 99.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03264125
PUBCHEM-ZINC05421050