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MMsINC code: MMs03032501

Type: Ionized
Formula: C₁₇H₂₃N₄O+

SMILES:

Oc1cc2c3c([nH]c2cc1)c(cnc3NCCC[NH+](C)C)C

InChI:

InChI=1/C17H22N4O/c1-11-10-19-17(18-7-4-8-21(2)3)15-13-9-12(22)5-6-14(13)20-16(11)15/h5-6,9-10,20,22H,4,7-8H2,1-3H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3316 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -2.24483	SlogP: 1.67662	Reactive groups: 0

Topological Properties
Globularity: 0.0211823	Sterimol/B1: 2.1702	Sterimol/B2: 3.00707	Sterimol/B3: 3.18064
Sterimol/B4: 10.1711	Sterimol/L: 16.2224

Surface and Volume Properties
Accessible surface: 588.674	Positive charged surface: 446.005	Negative charged surface: 131.174	Volume: 307.5
Hydrophobic surface: 441.719	Hydrophilic surface: 146.955

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:

MMs03032500
PUBCHEM-ZINC03644718