MMsINC Database Search


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MMsINC code: MMs02402238

Type: Ionized
Formula: C₂₀H₂₅ClN₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCC[NH+](C)C)c2cc1

InChI:

InChI=1/C20H24ClN3O/c1-24(2)11-5-4-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.442 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -4.67827	SlogP: 3.3866	Reactive groups: 0

Topological Properties
Globularity: 0.0426066	Sterimol/B1: 2.83352	Sterimol/B2: 3.88266	Sterimol/B3: 6.11736
Sterimol/B4: 9.67989	Sterimol/L: 16.3603

Surface and Volume Properties
Accessible surface: 655.275	Positive charged surface: 470.07	Negative charged surface: 176.086	Volume: 357.625
Hydrophobic surface: 543.592	Hydrophilic surface: 111.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02402237
NCID-ZINC04769462