MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03524252

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(ccc(c3)C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-12-7-8-13-16(11-12)22-18-14(17(13)20)5-4-6-15(18)19(24)21-9-10-23(2)3/h4-8,11H,9-10H2,1-3H3,(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)=82.9961 kcal/mol

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

Topological Properties
Globularity: 0.0436344	Sterimol/B1: 2.04575	Sterimol/B2: 3.084	Sterimol/B3: 3.95637
Sterimol/B4: 11.3264	Sterimol/L: 15.2526

Surface and Volume Properties
Accessible surface: 597.68	Positive charged surface: 430.338	Negative charged surface: 156.874	Volume: 331
Hydrophobic surface: 442.933	Hydrophilic surface: 154.747

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:

MMs03524251
PUBCHEM-ZINC06071417