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MMsINC code: MMs02506279

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.374 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.66692	SlogP: 3.96822	Reactive groups: 0

Topological Properties
Globularity: 0.0598768	Sterimol/B1: 2.6696	Sterimol/B2: 4.52047	Sterimol/B3: 4.7215
Sterimol/B4: 7.76087	Sterimol/L: 16.1936

Surface and Volume Properties
Accessible surface: 587.166	Positive charged surface: 389.62	Negative charged surface: 188.149	Volume: 329.25
Hydrophobic surface: 498.778	Hydrophilic surface: 88.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02506280
NCID-ZINC05843925