MMsINC Database Search


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MMsINC code: MMs03705857

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NC(CC)CC)c1C

InChI:

InChI=1/C24H27ClN2O3/c1-5-18(6-2)26-23(28)14-20-15(3)27(22-12-11-19(30-4)13-21(20)22)24(29)16-7-9-17(25)10-8-16/h7-13,18H,5-6,14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.541 kcal/mol

Physical Properties
Molecular Weight: 426.944 g/mol	logS: -6.08762	SlogP: 5.14749	Reactive groups: 0

Topological Properties
Globularity: 0.0891883	Sterimol/B1: 3.35831	Sterimol/B2: 5.01854	Sterimol/B3: 6.07726
Sterimol/B4: 7.32202	Sterimol/L: 18.1517

Surface and Volume Properties
Accessible surface: 711.601	Positive charged surface: 433.323	Negative charged surface: 275.747	Volume: 415
Hydrophobic surface: 612.688	Hydrophilic surface: 98.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.