MMsINC Database Search


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MMsINC code: MMs01775082

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₃

SMILES:

Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCCO

InChI:

InChI=1/C18H22ClN5O3/c1-22-14-15(21-17(22)20-9-5-6-10-25)23(2)18(27)24(16(14)26)11-12-7-3-4-8-13(12)19/h3-4,7-8,25H,5-6,9-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2526 kcal/mol

Physical Properties
Molecular Weight: 391.859 g/mol	logS: -3.78972	SlogP: 3.0957	Reactive groups: 0

Topological Properties
Globularity: 0.0598694	Sterimol/B1: 2.0105	Sterimol/B2: 2.67195	Sterimol/B3: 5.48936
Sterimol/B4: 8.1557	Sterimol/L: 19.2302

Surface and Volume Properties
Accessible surface: 646.101	Positive charged surface: 474.397	Negative charged surface: 171.704	Volume: 355.125
Hydrophobic surface: 502.208	Hydrophilic surface: 143.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.