MMsINC Database Search


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MMsINC code: MMs02569101

Type: Neutral
Formula: C₂₅H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/CCc2cc(OC)c(OC)cc2)/C=1

InChI:

InChI=1/C25H22ClNO3/c1-28-23-12-7-17(15-25(23)29-2)13-14-27-21-16-24(18-8-10-19(26)11-9-18)30-22-6-4-3-5-20(21)22/h3-12,15-16H,13-14H2,1-2H3/b27-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.987 kcal/mol

Physical Properties
Molecular Weight: 419.908 g/mol	logS: -7.30768	SlogP: 5.82247	Reactive groups: 0

Topological Properties
Globularity: 0.0228856	Sterimol/B1: 2.93675	Sterimol/B2: 3.42111	Sterimol/B3: 6.103
Sterimol/B4: 9.22616	Sterimol/L: 16.903

Surface and Volume Properties
Accessible surface: 715.544	Positive charged surface: 439.406	Negative charged surface: 276.138	Volume: 401.375
Hydrophobic surface: 687.372	Hydrophilic surface: 28.172

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.