MMsINC Database Search


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MMsINC code: MMs03460428

Type: Ionized
Formula: C₁₆H₂₁N₄O+

SMILES:

Oc1cc2c3c([nH]c2cc1)ccnc3NCCC[NH+](C)C

InChI:

InChI=1/C16H20N4O/c1-20(2)9-3-7-17-16-15-12-10-11(21)4-5-13(12)19-14(15)6-8-18-16/h4-6,8,10,19,21H,3,7,9H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.672 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -2.08436	SlogP: 1.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0211077	Sterimol/B1: 2.42484	Sterimol/B2: 3.7233	Sterimol/B3: 4.38574
Sterimol/B4: 7.61643	Sterimol/L: 16.308

Surface and Volume Properties
Accessible surface: 561.342	Positive charged surface: 428.475	Negative charged surface: 120.976	Volume: 291
Hydrophobic surface: 406.795	Hydrophilic surface: 154.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03460427
PUBCHEM-ZINC05957698