MMsINC Database Search


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MMsINC code: MMs01004965

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NC(C)C)cccc2)C

InChI:

InChI=1/C17H19N3O2/c1-10(2)18-16(21)14-9-12-15(19(14)3)11-7-5-6-8-13(11)20(4)17(12)22/h5-10H,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1815 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.28926	SlogP: 2.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0285463	Sterimol/B1: 2.5083	Sterimol/B2: 4.05822	Sterimol/B3: 4.0759
Sterimol/B4: 5.87388	Sterimol/L: 16.0754

Surface and Volume Properties
Accessible surface: 537.339	Positive charged surface: 354.101	Negative charged surface: 183.238	Volume: 288.875
Hydrophobic surface: 412.8	Hydrophilic surface: 124.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.