MMsINC Database Search


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MMsINC code: MMs02908796

Type: Neutral
Formula: C₂₅H₂₄ClFN₂O

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1COc1cc(ccc1C(C)C)C)cccc2

InChI:

InChI=1/C25H24ClFN2O/c1-16(2)18-12-11-17(3)13-24(18)30-15-25-28-22-9-4-5-10-23(22)29(25)14-19-20(26)7-6-8-21(19)27/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.03 kcal/mol

Physical Properties
Molecular Weight: 422.931 g/mol	logS: -7.81069	SlogP: 7.42072	Reactive groups: 0

Topological Properties
Globularity: 0.141773	Sterimol/B1: 2.98507	Sterimol/B2: 3.71079	Sterimol/B3: 5.76993
Sterimol/B4: 8.71793	Sterimol/L: 14.9387

Surface and Volume Properties
Accessible surface: 670.034	Positive charged surface: 387.689	Negative charged surface: 282.345	Volume: 403.625
Hydrophobic surface: 589.592	Hydrophilic surface: 80.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.