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MMsINC code: MMs01968748

Type: Neutral
Formula: C₂₁H₃₄ClNO₂

SMILES:

Clc1ccccc1CC(CCNCCCOC)C1CC(OCC1)(C)C

InChI:

InChI=1/C21H34ClNO2/c1-21(2)16-19(10-14-25-21)17(9-12-23-11-6-13-24-3)15-18-7-4-5-8-20(18)22/h4-5,7-8,17,19,23H,6,9-16H2,1-3H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.473 kcal/mol

Physical Properties
Molecular Weight: 367.961 g/mol	logS: -3.96942	SlogP: 4.72007	Reactive groups: 0

Topological Properties
Globularity: 0.0958348	Sterimol/B1: 2.53259	Sterimol/B2: 2.93251	Sterimol/B3: 5.79706
Sterimol/B4: 8.12841	Sterimol/L: 19.3921

Surface and Volume Properties
Accessible surface: 654.646	Positive charged surface: 479.41	Negative charged surface: 175.237	Volume: 379.625
Hydrophobic surface: 586.569	Hydrophilic surface: 68.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01968749
IBS-ZINC06758247