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ENAMINE-ZINC05704745

MMsINC code: MMs01636788

Type: Tautomer
Formula: C₁₉H₂₃ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)NCC(N2CCCC2)c2occc2)cc1C

InChI:

InChI=1/C19H23ClN2O3/c1-14-11-15(6-7-16(14)20)25-13-19(23)21-12-17(18-5-4-10-24-18)22-8-2-3-9-22/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6498 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.857 g/mol	logS: -4.47233	SlogP: 3.66902	Reactive groups: 0

Topological Properties
Globularity: 0.0369227	Sterimol/B1: 2.49266	Sterimol/B2: 3.5505	Sterimol/B3: 4.4354
Sterimol/B4: 6.44655	Sterimol/L: 18.6502

Surface and Volume Properties
Accessible surface: 649.228	Positive charged surface: 382.281	Negative charged surface: 266.947	Volume: 344.75
Hydrophobic surface: 592.393	Hydrophilic surface: 56.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01636787
ENAMINE-ZINC05704745