MMsINC Database Search


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MMsINC code: MMs00948364

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccc(N(C(=O)c2c3c(cccc3)c(nc2)Nc2ccccc2OC)C)cc1

InChI:

InChI=1/C24H20ClN3O2/c1-28(17-13-11-16(25)12-14-17)24(29)20-15-26-23(19-8-4-3-7-18(19)20)27-21-9-5-6-10-22(21)30-2/h3-15H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.99 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.58487	SlogP: 5.917	Reactive groups: 0

Topological Properties
Globularity: 0.0397277	Sterimol/B1: 2.71837	Sterimol/B2: 3.58264	Sterimol/B3: 4.4495
Sterimol/B4: 8.44	Sterimol/L: 20.0953

Surface and Volume Properties
Accessible surface: 672.467	Positive charged surface: 384.985	Negative charged surface: 276.362	Volume: 388.375
Hydrophobic surface: 633.048	Hydrophilic surface: 39.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.