MMsINC Database Search


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MMsINC code: MMs01818710

Type: Neutral
Formula: C₂₀H₂₃Cl₂N₅O₃

SMILES:

Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C20H23Cl2N5O3/c1-11-8-26(9-12(2)30-11)19-23-17-16(24(19)3)18(28)27(20(29)25(17)4)10-13-5-6-14(21)15(22)7-13/h5-7,11-12H,8-10H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2948 kcal/mol

Physical Properties
Molecular Weight: 452.342 g/mol	logS: -5.39986	SlogP: 4.1783	Reactive groups: 0

Topological Properties
Globularity: 0.130107	Sterimol/B1: 2.00983	Sterimol/B2: 4.63714	Sterimol/B3: 6.81542
Sterimol/B4: 6.91973	Sterimol/L: 18.1327

Surface and Volume Properties
Accessible surface: 707.372	Positive charged surface: 456.331	Negative charged surface: 251.041	Volume: 395.375
Hydrophobic surface: 573.796	Hydrophilic surface: 133.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.