MMsINC Database Search


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MMsINC code: MMs01201511

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)NCC(C)C)C2=O)cccc3)ccc1

InChI:

InChI=1/C20H20ClN3O3/c1-13(2)11-22-18(25)12-23-17-9-4-3-8-16(17)19(26)24(20(23)27)15-7-5-6-14(21)10-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6816 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -5.18739	SlogP: 3.699	Reactive groups: 0

Topological Properties
Globularity: 0.0797207	Sterimol/B1: 2.61674	Sterimol/B2: 4.76676	Sterimol/B3: 5.30754
Sterimol/B4: 8.03114	Sterimol/L: 17.1375

Surface and Volume Properties
Accessible surface: 643.413	Positive charged surface: 355.455	Negative charged surface: 287.959	Volume: 354
Hydrophobic surface: 510.457	Hydrophilic surface: 132.956

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.