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MMsINC code: MMs01504703

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)\C=C\c2occc2)c(N2CCN(CC2)C)cc1

InChI:

InChI=1/C18H20ClN3O2/c1-21-8-10-22(11-9-21)17-6-4-14(19)13-16(17)20-18(23)7-5-15-3-2-12-24-15/h2-7,12-13H,8-11H2,1H3,(H,20,23)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.599 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -4.32069	SlogP: 3.3367	Reactive groups: 0

Topological Properties
Globularity: 0.057464	Sterimol/B1: 2.04653	Sterimol/B2: 3.49132	Sterimol/B3: 3.76971
Sterimol/B4: 11.5458	Sterimol/L: 15.8563

Surface and Volume Properties
Accessible surface: 610.79	Positive charged surface: 375.419	Negative charged surface: 235.371	Volume: 326.875
Hydrophobic surface: 555.576	Hydrophilic surface: 55.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01504704
ENAMINE-ZINC03553001