MMsINC Database Search


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MMsINC code: MMs01844708

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1Cn1c2c(nc1C(NC(=O)c1occc1)C)cccc2

InChI:

InChI=1/C21H17Cl2N3O2/c1-13(24-21(27)19-10-5-11-28-19)20-25-17-8-2-3-9-18(17)26(20)12-14-15(22)6-4-7-16(14)23/h2-11,13H,12H2,1H3,(H,24,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.274 kcal/mol

Physical Properties
Molecular Weight: 414.292 g/mol	logS: -6.7597	SlogP: 5.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0764162	Sterimol/B1: 2.35659	Sterimol/B2: 4.70548	Sterimol/B3: 5.27016
Sterimol/B4: 8.09876	Sterimol/L: 16.2787

Surface and Volume Properties
Accessible surface: 612.144	Positive charged surface: 304.561	Negative charged surface: 307.582	Volume: 363.125
Hydrophobic surface: 526.061	Hydrophilic surface: 86.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.