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MMsINC code: MMs01671082

Type: Tautomer
Formula: C₂₀H₂₂ClFN₂O₃

SMILES:

Clc1cc(F)ccc1OCC(=O)NCC1OCCN(C1)Cc1ccccc1

InChI:

InChI=1/C20H22ClFN2O3/c21-18-10-16(22)6-7-19(18)27-14-20(25)23-11-17-13-24(8-9-26-17)12-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.584 kcal/mol

Physical Properties
Molecular Weight: 392.858 g/mol	logS: -4.59437	SlogP: 3.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0311575	Sterimol/B1: 3.20868	Sterimol/B2: 3.52221	Sterimol/B3: 4.30149
Sterimol/B4: 5.82365	Sterimol/L: 21.8034

Surface and Volume Properties
Accessible surface: 681.689	Positive charged surface: 409.354	Negative charged surface: 272.335	Volume: 362.25
Hydrophobic surface: 614.872	Hydrophilic surface: 66.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01671081
ENAMINE-ZINC06550368