MMsINC Database Search


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MMsINC code: MMs01030869

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₃

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCCCOCC)c1C(O)=O

InChI:

InChI=1/C22H25ClN2O3/c1-2-28-13-7-12-24-14-18-17-9-4-6-11-20(17)25(21(18)22(26)27)15-16-8-3-5-10-19(16)23/h3-6,8-11,24H,2,7,12-15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6563 kcal/mol

Physical Properties
Molecular Weight: 400.906 g/mol	logS: -4.60542	SlogP: 5.0902	Reactive groups: 0

Topological Properties
Globularity: 0.0455862	Sterimol/B1: 2.8292	Sterimol/B2: 4.41886	Sterimol/B3: 4.85084
Sterimol/B4: 6.59377	Sterimol/L: 20.7745

Surface and Volume Properties
Accessible surface: 690.225	Positive charged surface: 435.574	Negative charged surface: 250.125	Volume: 385.875
Hydrophobic surface: 563.161	Hydrophilic surface: 127.064

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.