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MAYBRIDGE-ZINC04324678

MMsINC code: MMs02166797

Type: Ionized
Formula: C₂₃H₂₆ClN₄O+

SMILES:

Clc1ccc(-n2ncc(C(=O)NC3CC[NH+](CC3)Cc3ccccc3)c2C)cc1

InChI:

InChI=1/C23H25ClN4O/c1-17-22(15-25-28(17)21-9-7-19(24)8-10-21)23(29)26-20-11-13-27(14-12-20)16-18-5-3-2-4-6-18/h2-10,15,20H,11-14,16H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2934 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.941 g/mol	logS: -4.92638	SlogP: 3.07782	Reactive groups: 0

Topological Properties
Globularity: 0.0506402	Sterimol/B1: 2.92034	Sterimol/B2: 3.02182	Sterimol/B3: 5.36179
Sterimol/B4: 6.2199	Sterimol/L: 22.4887

Surface and Volume Properties
Accessible surface: 709.901	Positive charged surface: 426.888	Negative charged surface: 283.014	Volume: 403
Hydrophobic surface: 639.793	Hydrophilic surface: 70.108

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:

MMs02166796
MAYBRIDGE-ZINC04324678