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PUBCHEM-ZINC06223440

 MMsINC code: MMs03618501
Type: Ionized
Formula: C19H22N3O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ncccc1C
InChI:   InChI=1/C19H21N3O/c1-3-23-13-6-7-16-15(11-13)14-8-10-21-19(18(14)22-16)17-12(2)5-4-9-20-17/h4-7,9,11,19,21-22H,3,8,10H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -2.92842  SlogP: 2.57439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849374  Sterimol/B1: 4.27262  Sterimol/B2: 4.32462  Sterimol/B3: 4.33253
  Sterimol/B4: 5.78334  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 579.686  Positive charged surface: 421.941  Negative charged surface: 152.61  Volume: 315.375
  Hydrophobic surface: 500.309  Hydrophilic surface: 79.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03618500
PUBCHEM-ZINC06223440