MMsINC Database Search


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MMsINC code: MMs02583435

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₄

SMILES:

Clc1cc(c2ncc(C(OCC)=O)c(NCCc3cc(OC)c(OC)cc3)c2c1)C

InChI:

InChI=1/C23H25ClN2O4/c1-5-30-23(27)18-13-26-21-14(2)10-16(24)12-17(21)22(18)25-9-8-15-6-7-19(28-3)20(11-15)29-4/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.897 kcal/mol

Physical Properties
Molecular Weight: 428.916 g/mol	logS: -5.30371	SlogP: 5.04509	Reactive groups: 0

Topological Properties
Globularity: 0.0860197	Sterimol/B1: 2.47351	Sterimol/B2: 3.54457	Sterimol/B3: 4.33823
Sterimol/B4: 13.0624	Sterimol/L: 17.0548

Surface and Volume Properties
Accessible surface: 740.34	Positive charged surface: 515.12	Negative charged surface: 220.387	Volume: 402.625
Hydrophobic surface: 648.026	Hydrophilic surface: 92.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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.