MMsINC Database Search


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MMsINC code: MMs00071889

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C(C)(C)C

InChI:

InChI=1/C18H19N3O/c1-18(2,3)17(22)19-13-10-8-12(9-11-13)16-20-14-6-4-5-7-15(14)21-16/h4-11H,1-3H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2964 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.305	SlogP: 4.2145	Reactive groups: 0

Topological Properties
Globularity: 0.0232706	Sterimol/B1: 2.54447	Sterimol/B2: 2.66104	Sterimol/B3: 4.20077
Sterimol/B4: 5.52782	Sterimol/L: 18.0678

Surface and Volume Properties
Accessible surface: 559.729	Positive charged surface: 336.865	Negative charged surface: 222.864	Volume: 296.875
Hydrophobic surface: 448.322	Hydrophilic surface: 111.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.