MMsINC Database Search


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MMsINC code: MMs03364076

Type: Neutral
Formula: C₂₅H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)Cc1c2c(cc(OC)c(OC)c2)c(nc1)Cc1ccccc1

InChI:

InChI=1/C25H22ClNO2/c1-28-24-14-21-19(12-18-8-10-20(26)11-9-18)16-27-23(22(21)15-25(24)29-2)13-17-6-4-3-5-7-17/h3-11,14-16H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.911 kcal/mol

Physical Properties
Molecular Weight: 403.909 g/mol	logS: -6.59845	SlogP: 6.08694	Reactive groups: 0

Topological Properties
Globularity: 0.110456	Sterimol/B1: 2.41638	Sterimol/B2: 2.63488	Sterimol/B3: 5.85302
Sterimol/B4: 8.31669	Sterimol/L: 17.2453

Surface and Volume Properties
Accessible surface: 643.662	Positive charged surface: 396.679	Negative charged surface: 238.184	Volume: 390.875
Hydrophobic surface: 620.687	Hydrophilic surface: 22.975

Pharmacophoric Properties
Hydrogen bond donors: 0	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.