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MMsINC code: MMs03067006

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc2c([nH]c(-c3cc4OCOc4cc3)c2CCCCN)c1C

InChI:

InChI=1/C20H21ClN2O2/c1-12-16(21)7-6-15-14(4-2-3-9-22)20(23-19(12)15)13-5-8-17-18(10-13)25-11-24-17/h5-8,10,23H,2-4,9,11,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.25 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -5.04975	SlogP: 4.80679	Reactive groups: 0

Topological Properties
Globularity: 0.103002	Sterimol/B1: 2.49549	Sterimol/B2: 4.30492	Sterimol/B3: 4.65186
Sterimol/B4: 8.87471	Sterimol/L: 15.146

Surface and Volume Properties
Accessible surface: 614.133	Positive charged surface: 391.5	Negative charged surface: 217.757	Volume: 337.75
Hydrophobic surface: 473.827	Hydrophilic surface: 140.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03067007
PUBCHEM-ZINC03741611