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MMsINC code: MMs02502753

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

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

InChI:

InChI=1/C19H22N4O/c1-12-6-4-7-13-16(20)14-8-5-9-15(18(14)22-17(12)13)19(24)21-10-11-23(2)3/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)=84.9364 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.72108	SlogP: 1.15292	Reactive groups: 0

Topological Properties
Globularity: 0.0455323	Sterimol/B1: 2.85676	Sterimol/B2: 3.12633	Sterimol/B3: 4.17077
Sterimol/B4: 9.35925	Sterimol/L: 15.3607

Surface and Volume Properties
Accessible surface: 574.834	Positive charged surface: 410.684	Negative charged surface: 152.78	Volume: 327.875
Hydrophobic surface: 425.207	Hydrophilic surface: 149.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02502752
NCID-ZINC05822871