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MMsINC code: MMs02506280

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCC[NH+](C)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0972 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.64253	SlogP: 2.55112	Reactive groups: 0

Topological Properties
Globularity: 0.0500822	Sterimol/B1: 2.7477	Sterimol/B2: 4.23248	Sterimol/B3: 4.44202
Sterimol/B4: 8.09273	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 598.777	Positive charged surface: 405.773	Negative charged surface: 183.734	Volume: 338.5
Hydrophobic surface: 455.359	Hydrophilic surface: 143.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02506279
NCID-ZINC05843925