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MMsINC code: MMs01030919

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCCC(C)C)c1C(O)=O

InChI:

InChI=1/C22H25ClN2O2/c1-15(2)11-12-24-13-19-18-5-3-4-6-20(18)25(21(19)22(26)27)14-16-7-9-17(23)10-8-16/h3-10,15,24H,11-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.252 kcal/mol

Physical Properties
Molecular Weight: 384.907 g/mol	logS: -5.49322	SlogP: 5.7097	Reactive groups: 0

Topological Properties
Globularity: 0.0601157	Sterimol/B1: 3.3228	Sterimol/B2: 4.89001	Sterimol/B3: 5.37265
Sterimol/B4: 6.09388	Sterimol/L: 19.0552

Surface and Volume Properties
Accessible surface: 661.714	Positive charged surface: 385.861	Negative charged surface: 270.158	Volume: 378.5
Hydrophobic surface: 527.762	Hydrophilic surface: 133.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.