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PUBCHEM-ZINC03737916

 MMsINC code: MMs03064988
Type: Ionized
Formula: C20H24N3O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H23N3O/c1-23(2)14-6-4-13(5-7-14)19-20-16(10-11-21-19)17-12-15(24-3)8-9-18(17)22-20/h4-9,12,19,21-22H,10-11H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -3.47337  SlogP: 2.54687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692577  Sterimol/B1: 3.03965  Sterimol/B2: 3.33003  Sterimol/B3: 4.55419
  Sterimol/B4: 7.23808  Sterimol/L: 18.2395 
 
 Surface and Volume Properties
  Accessible surface: 606.984  Positive charged surface: 484.44  Negative charged surface: 116.313  Volume: 335.375
  Hydrophobic surface: 542.44  Hydrophilic surface: 64.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064987
PUBCHEM-ZINC03737916