MMsINC Database Search


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MMsINC code: MMs01844710

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.568 kcal/mol

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

Topological Properties
Globularity: 0.0765165	Sterimol/B1: 2.34074	Sterimol/B2: 4.67799	Sterimol/B3: 5.30917
Sterimol/B4: 8.08305	Sterimol/L: 16.3674

Surface and Volume Properties
Accessible surface: 610.409	Positive charged surface: 304.223	Negative charged surface: 306.186	Volume: 362.75
Hydrophobic surface: 523.317	Hydrophilic surface: 87.092

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.