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ENAMINE-ZINC06948568

MMsINC code: MMs01716652

Type: Neutral
Formula: C₁₈H₂₃ClN₃O₃+

SMILES:

Clc1ccccc1C(=O)NCCC(=O)NCC([NH+](C)C)c1occc1

InChI:

InChI=1/C18H22ClN3O3/c1-22(2)15(16-8-5-11-25-16)12-21-17(23)9-10-20-18(24)13-6-3-4-7-14(13)19/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.956 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -3.71276	SlogP: 1.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0396782	Sterimol/B1: 2.23235	Sterimol/B2: 3.1426	Sterimol/B3: 5.40895
Sterimol/B4: 6.43891	Sterimol/L: 20.2055

Surface and Volume Properties
Accessible surface: 650.368	Positive charged surface: 423.245	Negative charged surface: 227.123	Volume: 350.5
Hydrophobic surface: 535.1	Hydrophilic surface: 115.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01716653
ENAMINE-ZINC06948568