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ENAMINE-ZINC06550366

MMsINC code: MMs01671079

Type: Neutral
Formula: C₂₀H₂₃ClFN₂O₃+

SMILES:

Clc1cc(F)ccc1OCC(=O)NCC1OCC[NH+](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)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.866 g/mol	logS: -4.56998	SlogP: 1.7244	Reactive groups: 0

Topological Properties
Globularity: 0.0474027	Sterimol/B1: 2.96148	Sterimol/B2: 3.60188	Sterimol/B3: 4.21275
Sterimol/B4: 7.39609	Sterimol/L: 20.6611

Surface and Volume Properties
Accessible surface: 681.89	Positive charged surface: 421.178	Negative charged surface: 260.712	Volume: 367.125
Hydrophobic surface: 601.121	Hydrophilic surface: 80.769

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

MMs01671080
ENAMINE-ZINC06550366