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IBS-ZINC06624207

 MMsINC code: MMs01958208
Type: Ionized
Formula: C20H20N3O+
SMILES:   O=C1N(c2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cc(cc2)C)C
InChI:   InChI=1/C20H19N3O/c1-12-7-8-16-14(11-12)13-9-10-21-20(18(13)22-16)15-5-3-4-6-17(15)23(2)19(20)24/h3-8,11,21-22H,9-10H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.4 g/mol  logS: -4.21444  SlogP: 2.12729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176357  Sterimol/B1: 4.0388  Sterimol/B2: 4.84122  Sterimol/B3: 5.04039
  Sterimol/B4: 6.15546  Sterimol/L: 14.617 
 
 Surface and Volume Properties
  Accessible surface: 558.864  Positive charged surface: 380.363  Negative charged surface: 172.593  Volume: 316.375
  Hydrophobic surface: 483.83  Hydrophilic surface: 75.034
 
 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:


MMs01958207
IBS-ZINC06624207