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NCID-ZINC05893014

MMsINC code: MMs02511023

Type: Ionized
Formula: C₂₃H₃₁ClN₃O+

SMILES:

ClCC[NH+](CCCCCCNc1c2cc(OC)ccc2nc2c1cccc2)C

InChI:

InChI=1/C23H30ClN3O/c1-27(16-13-24)15-8-4-3-7-14-25-23-19-9-5-6-10-21(19)26-22-12-11-18(28-2)17-20(22)23/h5-6,9-12,17H,3-4,7-8,13-16H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.458 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.974 g/mol	logS: -5.1128	SlogP: 4.1224	Reactive groups: 1

Topological Properties
Globularity: 0.0257331	Sterimol/B1: 2.16227	Sterimol/B2: 4.25898	Sterimol/B3: 5.70504
Sterimol/B4: 8.79967	Sterimol/L: 20.9094

Surface and Volume Properties
Accessible surface: 747.921	Positive charged surface: 528.625	Negative charged surface: 210.194	Volume: 413.125
Hydrophobic surface: 587.961	Hydrophilic surface: 159.96

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

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Parent related molecule:

MMs02511022
NCID-ZINC05893014