MMsINC Database Search


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MMsINC code: MMs00975717

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1ccc(-n2nc(c3c2c2c(nc3)cccc2)-c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C24H18ClN3O2/c1-29-21-12-7-15(13-22(21)30-2)23-19-14-26-20-6-4-3-5-18(20)24(19)28(27-23)17-10-8-16(25)9-11-17/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.501 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -7.20424	SlogP: 5.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0446902	Sterimol/B1: 2.84897	Sterimol/B2: 4.26	Sterimol/B3: 4.96653
Sterimol/B4: 7.75538	Sterimol/L: 17.5056

Surface and Volume Properties
Accessible surface: 668.438	Positive charged surface: 395.601	Negative charged surface: 263.06	Volume: 384
Hydrophobic surface: 614.881	Hydrophilic surface: 53.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.