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MMsINC code: MMs01408833

Type: Neutral
Formula: C₂₁H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)CCNCC(O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22ClNO2/c22-19-8-5-16(6-9-19)11-12-23-14-20(24)15-25-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,23-24H,11-12,14-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1162 kcal/mol

Physical Properties
Molecular Weight: 355.865 g/mol	logS: -5.4412	SlogP: 4.06517	Reactive groups: 0

Topological Properties
Globularity: 0.0250615	Sterimol/B1: 3.3422	Sterimol/B2: 3.6137	Sterimol/B3: 3.64165
Sterimol/B4: 4.62322	Sterimol/L: 22.8198

Surface and Volume Properties
Accessible surface: 670.706	Positive charged surface: 370.692	Negative charged surface: 288.943	Volume: 352.375
Hydrophobic surface: 603.597	Hydrophilic surface: 67.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01408834
ENAMINE-ZINC03383818