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MMsINC code: MMs01969030

Type: Neutral
Formula: C₂₁H₂₄ClN₃O

SMILES:

Clc1ccccc1C(N(C)C)CNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H24ClN3O/c1-13-14(2)24-19-10-9-15(11-17(13)19)21(26)23-12-20(25(3)4)16-7-5-6-8-18(16)22/h5-11,20,24H,12H2,1-4H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0499 kcal/mol

Physical Properties
Molecular Weight: 369.896 g/mol	logS: -4.69485	SlogP: 4.56634	Reactive groups: 0

Topological Properties
Globularity: 0.108331	Sterimol/B1: 3.37403	Sterimol/B2: 3.73253	Sterimol/B3: 5.86151
Sterimol/B4: 6.87961	Sterimol/L: 16.2993

Surface and Volume Properties
Accessible surface: 634.108	Positive charged surface: 389.55	Negative charged surface: 239.537	Volume: 364.25
Hydrophobic surface: 572.501	Hydrophilic surface: 61.607

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

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

MMs01969031
IBS-ZINC06758936