MMsINC Database Search


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MMsINC code: MMs01956435

Type: Neutral
Formula: C₂₄H₂₂ClN₃O₂

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2ccc(OC(C)C)cc2)c(OC)cc1

InChI:

InChI=1/C24H22ClN3O2/c1-15(2)30-18-11-8-16(9-12-18)23-26-20-7-5-4-6-19(20)24(28-23)27-21-14-17(25)10-13-22(21)29-3/h4-15H,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.263 kcal/mol

Physical Properties
Molecular Weight: 419.912 g/mol	logS: -8.24113	SlogP: 6.4896	Reactive groups: 0

Topological Properties
Globularity: 0.0323248	Sterimol/B1: 3.42993	Sterimol/B2: 4.01853	Sterimol/B3: 6.04407
Sterimol/B4: 7.7333	Sterimol/L: 17.0231

Surface and Volume Properties
Accessible surface: 691.642	Positive charged surface: 405.238	Negative charged surface: 274.198	Volume: 396.125
Hydrophobic surface: 599.385	Hydrophilic surface: 92.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.