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ENAMINE-ZINC04178865

 MMsINC code: MMs01532492
Type: Ionized
Formula: C19H20N3O+
SMILES:   Oc1c2ncccc2ccc1C([NH+]1CCCC1)c1ccncc1
InChI:   InChI=1/C19H19N3O/c23-19-16(6-5-14-4-3-9-21-17(14)19)18(22-12-1-2-13-22)15-7-10-20-11-8-15/h3-11,18,23H,1-2,12-13H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -2.52067  SlogP: 2.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199871  Sterimol/B1: 4.00546  Sterimol/B2: 4.21544  Sterimol/B3: 5.04506
  Sterimol/B4: 6.57661  Sterimol/L: 14.4469 
 
 Surface and Volume Properties
  Accessible surface: 543.394  Positive charged surface: 410.586  Negative charged surface: 127.88  Volume: 308.625
  Hydrophobic surface: 463.912  Hydrophilic surface: 79.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01532491
ENAMINE-ZINC04178865