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MMsINC code: MMs02650983

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CCN(CC2)Cc2cc(O)c(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.488 kcal/mol

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

Topological Properties
Globularity: 0.103635	Sterimol/B1: 2.28447	Sterimol/B2: 2.98996	Sterimol/B3: 5.59532
Sterimol/B4: 5.96222	Sterimol/L: 18.2649

Surface and Volume Properties
Accessible surface: 590.528	Positive charged surface: 389.006	Negative charged surface: 201.522	Volume: 318.5
Hydrophobic surface: 513.34	Hydrophilic surface: 77.188

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

MMs02650984
PUBCHEM-ZINC00292318