MMsINC Database Search


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MMsINC code: MMs01060095

Type: Neutral
Formula: C₂₅H₂₂ClFN₂O

SMILES:

Clc1cc(NC(=O)c2cc3c(n(Cc4ccc(F)cc4)c(C)c3C)cc2)c(cc1)C

InChI:

InChI=1/C25H22ClFN2O/c1-15-4-8-20(26)13-23(15)28-25(30)19-7-11-24-22(12-19)16(2)17(3)29(24)14-18-5-9-21(27)10-6-18/h4-13H,14H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.737 kcal/mol

Physical Properties
Molecular Weight: 420.915 g/mol	logS: -6.97028	SlogP: 6.92606	Reactive groups: 0

Topological Properties
Globularity: 0.0704742	Sterimol/B1: 2.1925	Sterimol/B2: 3.74892	Sterimol/B3: 6.3439
Sterimol/B4: 7.8496	Sterimol/L: 18.3282

Surface and Volume Properties
Accessible surface: 687.642	Positive charged surface: 337.41	Negative charged surface: 344.553	Volume: 400
Hydrophobic surface: 643.042	Hydrophilic surface: 44.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.