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MMsINC code: MMs00400116

Type: Tautomer
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C\1N(CCN2CCNCC2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,23H,6-11H2,1H3/b15-12-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5552 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -2.65002	SlogP: 1.6251	Reactive groups: 1

Topological Properties
Globularity: 0.128847	Sterimol/B1: 2.36884	Sterimol/B2: 4.56316	Sterimol/B3: 6.06156
Sterimol/B4: 7.63899	Sterimol/L: 14.47

Surface and Volume Properties
Accessible surface: 595.572	Positive charged surface: 368.372	Negative charged surface: 227.2	Volume: 334.875
Hydrophobic surface: 448.47	Hydrophilic surface: 147.102

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs00400114
ASINEX-ZINC04904013