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MMsINC code: MMs01710769

Type: Ionized
Formula: C₂₃H₂₈ClN₄O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)CC(=O)N(CCC#N)c1ccc(cc1)C

InChI:

InChI=1/C23H27ClN4O/c1-19-3-9-22(10-4-19)28(12-2-11-25)23(29)18-27-15-13-26(14-16-27)17-20-5-7-21(24)8-6-20/h3-10H,2,12-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.496 kcal/mol

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -4.63661	SlogP: 2.5622	Reactive groups: 0

Topological Properties
Globularity: 0.051034	Sterimol/B1: 2.25234	Sterimol/B2: 3.66036	Sterimol/B3: 4.86858
Sterimol/B4: 10.3047	Sterimol/L: 20.8262

Surface and Volume Properties
Accessible surface: 727.876	Positive charged surface: 455.932	Negative charged surface: 271.944	Volume: 414.625
Hydrophobic surface: 603.754	Hydrophilic surface: 124.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01710768
ENAMINE-ZINC06882165