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MMsINC code: MMs03216533

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3cc(ccc3cc2ccc1)C

InChI:

InChI=1/C19H21N3O/c1-13-7-8-14-12-15-5-4-6-16(18(15)21-17(14)11-13)19(23)20-9-10-22(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9216 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.31365	SlogP: 1.57072	Reactive groups: 0

Topological Properties
Globularity: 0.0457042	Sterimol/B1: 2.00019	Sterimol/B2: 3.16634	Sterimol/B3: 3.8946
Sterimol/B4: 11.1752	Sterimol/L: 15.1952

Surface and Volume Properties
Accessible surface: 582.59	Positive charged surface: 410.019	Negative charged surface: 162.291	Volume: 318.5
Hydrophobic surface: 475.54	Hydrophilic surface: 107.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03216532
PUBCHEM-ZINC05161065