MMsINC Database Search


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MMsINC code: MMs02498525

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cc2ccc1)c(ccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0855 kcal/mol

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

Topological Properties
Globularity: 0.0396055	Sterimol/B1: 3.38254	Sterimol/B2: 3.62861	Sterimol/B3: 4.80783
Sterimol/B4: 7.54558	Sterimol/L: 16.3904

Surface and Volume Properties
Accessible surface: 577.317	Positive charged surface: 404.825	Negative charged surface: 162.258	Volume: 318.75
Hydrophobic surface: 467.501	Hydrophilic surface: 109.816

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:

MMs02498524
NCID-ZINC05808490