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MMsINC code: MMs00956388

Type: Ionized
Formula: C₂₀H₂₆ClN₄O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCNC(=O)Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C20H25ClN4O2/c1-27-19-7-5-17(6-8-19)23-20(26)22-9-10-24-11-13-25(14-12-24)18-4-2-3-16(21)15-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8368 kcal/mol

Physical Properties
Molecular Weight: 389.907 g/mol	logS: -3.95695	SlogP: 1.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0180541	Sterimol/B1: 2.58347	Sterimol/B2: 3.97794	Sterimol/B3: 4.0788
Sterimol/B4: 5.45182	Sterimol/L: 23.2178

Surface and Volume Properties
Accessible surface: 693.945	Positive charged surface: 474.151	Negative charged surface: 219.794	Volume: 382.375
Hydrophobic surface: 588.542	Hydrophilic surface: 105.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00956387
CHEMDIV-ZINC04791782