MMsINC Database Search


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MMsINC code: MMs03460519

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(N(CC[NH+](C)C)C)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-22(2)11-12-23(3)19(24)15-9-6-8-14-17(20)13-7-4-5-10-16(13)21-18(14)15/h4-10H,11-12H2,1-3H3,(H2,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.546 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.45462	SlogP: 1.1867	Reactive groups: 0

Topological Properties
Globularity: 0.0706585	Sterimol/B1: 3.56517	Sterimol/B2: 4.04453	Sterimol/B3: 6.04656
Sterimol/B4: 6.3379	Sterimol/L: 15.4242

Surface and Volume Properties
Accessible surface: 584.796	Positive charged surface: 422.996	Negative charged surface: 151.426	Volume: 331.5
Hydrophobic surface: 448.746	Hydrophilic surface: 136.05

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:

MMs03460518
PUBCHEM-ZINC05957777