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NCID-ZINC04726533

MMsINC code: MMs02398501

Type: Ionized
Formula: C₂₆H₃₇ClN₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2963 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 443.055 g/mol	logS: -6.76667	SlogP: 5.7272	Reactive groups: 0

Topological Properties
Globularity: 0.0247854	Sterimol/B1: 2.26104	Sterimol/B2: 5.03755	Sterimol/B3: 5.8867
Sterimol/B4: 9.6428	Sterimol/L: 21.4078

Surface and Volume Properties
Accessible surface: 832.87	Positive charged surface: 592.398	Negative charged surface: 232.047	Volume: 465.375
Hydrophobic surface: 722.629	Hydrophilic surface: 110.241

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02398500
NCID-ZINC04726533