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MMsINC code: MMs02644127

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CCN(CC2)Cc2cc(OC)c(O)cc2)ccc1

InChI:

InChI=1/C18H21ClN2O2/c1-23-18-11-14(5-6-17(18)22)13-20-7-9-21(10-8-20)16-4-2-3-15(19)12-16/h2-6,11-12,22H,7-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.447 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -3.54964	SlogP: 3.6428	Reactive groups: 0

Topological Properties
Globularity: 0.110704	Sterimol/B1: 2.2196	Sterimol/B2: 2.33951	Sterimol/B3: 5.58762
Sterimol/B4: 7.08926	Sterimol/L: 16.2826

Surface and Volume Properties
Accessible surface: 589.333	Positive charged surface: 390.117	Negative charged surface: 199.216	Volume: 315.25
Hydrophobic surface: 512.677	Hydrophilic surface: 76.656

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

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

MMs02644128
PUBCHEM-ZINC00239226