MMsINC Database Search


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MMsINC code: MMs00179392

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(C)c1c2c(n(c1)CC(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C18H17N3O2/c1-13(22)16-11-21(17-7-3-2-6-15(16)17)12-18(23)20-10-14-5-4-8-19-9-14/h2-9,11H,10,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8877 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -2.56339	SlogP: 3.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0337143	Sterimol/B1: 1.969	Sterimol/B2: 3.03561	Sterimol/B3: 3.36249
Sterimol/B4: 8.9887	Sterimol/L: 16.9899

Surface and Volume Properties
Accessible surface: 569.365	Positive charged surface: 360.698	Negative charged surface: 203.364	Volume: 301.25
Hydrophobic surface: 464.836	Hydrophilic surface: 104.529

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.