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MMsINC code: MMs03524641

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(c(ccc3)C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-12-6-4-9-15-16(12)17(20)13-7-5-8-14(18(13)22-15)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)=90.5209 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -4.03453	SlogP: 1.15292	Reactive groups: 0

Topological Properties
Globularity: 0.037622	Sterimol/B1: 3.40147	Sterimol/B2: 3.60958	Sterimol/B3: 4.47468
Sterimol/B4: 7.94771	Sterimol/L: 16.2784

Surface and Volume Properties
Accessible surface: 588.91	Positive charged surface: 425.529	Negative charged surface: 151.408	Volume: 325.875
Hydrophobic surface: 445.024	Hydrophilic surface: 143.886

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:

MMs03524640
PUBCHEM-ZINC06071786