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MMsINC code: MMs02506609

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O(C)c1c2nc3c(cccc3C(=O)NCC[NH+](C)C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O2/c1-23(2)11-10-21-19(24)14-8-4-6-12-16(20)13-7-5-9-15(25-3)18(13)22-17(12)14/h4-9H,10-11H2,1-3H3,(H2,20,22)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2361 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.61099	SlogP: 0.8531	Reactive groups: 0

Topological Properties
Globularity: 0.0468162	Sterimol/B1: 2.44815	Sterimol/B2: 4.58477	Sterimol/B3: 6.22725
Sterimol/B4: 6.33918	Sterimol/L: 15.3559

Surface and Volume Properties
Accessible surface: 590.531	Positive charged surface: 448.396	Negative charged surface: 132.013	Volume: 336.125
Hydrophobic surface: 438.208	Hydrophilic surface: 152.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02506608
NCID-ZINC05845700