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MMsINC code: MMs01028727

Type: Ionized
Formula: C₁₉H₂₅N₄O₂+

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1CC)C=1CC[NH+](CC=1)C

InChI:

InChI=1/C19H24N4O2/c1-3-14-6-4-5-7-16(14)20-17(24)8-9-18-21-19(22-25-18)15-10-12-23(2)13-11-15/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1368 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.31219	SlogP: 1.50504	Reactive groups: 0

Topological Properties
Globularity: 0.0305578	Sterimol/B1: 2.49431	Sterimol/B2: 3.42679	Sterimol/B3: 4.02885
Sterimol/B4: 7.21205	Sterimol/L: 21.0754

Surface and Volume Properties
Accessible surface: 648.379	Positive charged surface: 463.654	Negative charged surface: 184.725	Volume: 347.375
Hydrophobic surface: 484.978	Hydrophilic surface: 163.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01028726
CHEMDIV-ZINC06800223