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PUBCHEM-ZINC04008056

 MMsINC code: MMs03086944
Type: Ionized
Formula: C19H25N2O+
SMILES:   O(CC([NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)C)C
InChI:   InChI=1/C19H24N2O/c1-4-21-18-8-6-5-7-16(18)17-11-15(9-10-19(17)21)12-20-14(2)13-22-3/h5-11,14,20H,4,12-13H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.92864  SlogP: 3.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108532  Sterimol/B1: 2.40567  Sterimol/B2: 4.05684  Sterimol/B3: 4.45363
  Sterimol/B4: 8.35411  Sterimol/L: 15.7188 
 
 Surface and Volume Properties
  Accessible surface: 593.245  Positive charged surface: 425.18  Negative charged surface: 156.684  Volume: 322.125
  Hydrophobic surface: 534.5  Hydrophilic surface: 58.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03086943
PUBCHEM-ZINC04008056