MMsINC Database Search


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MMsINC code: MMs01239445

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N(Cc1cc2c(nc1O)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C25H21ClN2O2/c1-16-6-5-9-23(17(16)2)28(25(30)18-10-12-21(26)13-11-18)15-20-14-19-7-3-4-8-22(19)27-24(20)29/h3-14H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.124 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -6.92331	SlogP: 6.32404	Reactive groups: 0

Topological Properties
Globularity: 0.167771	Sterimol/B1: 2.54137	Sterimol/B2: 4.14897	Sterimol/B3: 4.72864
Sterimol/B4: 9.70568	Sterimol/L: 15.5647

Surface and Volume Properties
Accessible surface: 644.069	Positive charged surface: 327.301	Negative charged surface: 311.761	Volume: 394.375
Hydrophobic surface: 565.641	Hydrophilic surface: 78.428

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.