MMsINC Database Search


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MMsINC code: MMs01060158

Type: Neutral
Formula: C₂₃H₂₇ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCOCC)c(C)c1C

InChI:

InChI=1/C23H27ClN2O2/c1-4-28-13-5-12-25-23(27)19-8-11-22-21(14-19)16(2)17(3)26(22)15-18-6-9-20(24)10-7-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8727 kcal/mol

Physical Properties
Molecular Weight: 398.934 g/mol	logS: -5.36259	SlogP: 5.38264	Reactive groups: 0

Topological Properties
Globularity: 0.0321586	Sterimol/B1: 3.46902	Sterimol/B2: 4.89222	Sterimol/B3: 5.22909
Sterimol/B4: 7.5772	Sterimol/L: 20.8751

Surface and Volume Properties
Accessible surface: 724.64	Positive charged surface: 437.824	Negative charged surface: 280.854	Volume: 401
Hydrophobic surface: 634.906	Hydrophilic surface: 89.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.