MMsINC Database Search


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MMsINC code: MMs03238543

Type: Neutral
Formula: C₂₄H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)Cc1ccc(OC(CC)(C(OCc2cccnc2)=O)C)cc1

InChI:

InChI=1/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.531 kcal/mol

Physical Properties
Molecular Weight: 409.913 g/mol	logS: -6.06005	SlogP: 5.88307	Reactive groups: 0

Topological Properties
Globularity: 0.0793337	Sterimol/B1: 2.18742	Sterimol/B2: 4.13737	Sterimol/B3: 4.63488
Sterimol/B4: 8.96109	Sterimol/L: 19.3515

Surface and Volume Properties
Accessible surface: 710.696	Positive charged surface: 419.091	Negative charged surface: 291.605	Volume: 397.125
Hydrophobic surface: 634.947	Hydrophilic surface: 75.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.