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MMsINC code: MMs03066942

Type: Neutral
Formula: C₂₁H₂₅ClN₂O

SMILES:

Clc1c2c([nH]c(-c3ccccc3OCC)c2CCCCN)c(cc1)C

InChI:

InChI=1/C21H25ClN2O/c1-3-25-18-10-5-4-8-15(18)21-16(9-6-7-13-23)19-17(22)12-11-14(2)20(19)24-21/h4-5,8,10-12,24H,3,6-7,9,13,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6977 kcal/mol

Physical Properties
Molecular Weight: 356.897 g/mol	logS: -5.47224	SlogP: 5.47679	Reactive groups: 0

Topological Properties
Globularity: 0.350469	Sterimol/B1: 2.12245	Sterimol/B2: 2.6771	Sterimol/B3: 8.88096
Sterimol/B4: 8.96319	Sterimol/L: 14.1604

Surface and Volume Properties
Accessible surface: 634.851	Positive charged surface: 413.34	Negative charged surface: 217.233	Volume: 360.125
Hydrophobic surface: 528.03	Hydrophilic surface: 106.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03066943
PUBCHEM-ZINC03741522