MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02578979

Type: Tautomer
Formula: C₂₄H₂₀ClNO₂

SMILES:

Clc1ccccc1C=1Oc2c(cc(OC)cc2)/C(=N/CCc2ccccc2)/C=1

InChI:

InChI=1/C24H20ClNO2/c1-27-18-11-12-23-20(15-18)22(26-14-13-17-7-3-2-4-8-17)16-24(28-23)19-9-5-6-10-21(19)25/h2-12,15-16H,13-14H2,1H3/b26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.252 kcal/mol

Physical Properties
Molecular Weight: 389.882 g/mol	logS: -7.2573	SlogP: 5.81387	Reactive groups: 0

Topological Properties
Globularity: 0.0390035	Sterimol/B1: 1.98281	Sterimol/B2: 2.93573	Sterimol/B3: 4.73231
Sterimol/B4: 9.10632	Sterimol/L: 18.5987

Surface and Volume Properties
Accessible surface: 631.863	Positive charged surface: 366.558	Negative charged surface: 265.305	Volume: 373.375
Hydrophobic surface: 613.004	Hydrophilic surface: 18.859

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

search links for this molecule:

Parent related molecule:

MMs02578978
OTAVA-ZINC01992686