MMsINC Database Search


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MMsINC code: MMs00945165

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCCO

InChI:

InChI=1/C18H22ClN5O3/c1-22-14-15(21-17(22)20-9-3-4-10-25)23(2)18(27)24(16(14)26)11-12-5-7-13(19)8-6-12/h5-8,25H,3-4,9-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.67705 kcal/mol

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

Topological Properties
Globularity: 0.063426	Sterimol/B1: 1.99656	Sterimol/B2: 2.66302	Sterimol/B3: 6.6178
Sterimol/B4: 8.11887	Sterimol/L: 20.1309

Surface and Volume Properties
Accessible surface: 659.784	Positive charged surface: 464.371	Negative charged surface: 195.414	Volume: 356.5
Hydrophobic surface: 508.79	Hydrophilic surface: 150.994

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.