MMsINC Database Search


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MMsINC code: MMs00592964

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6651 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.2637	SlogP: 4.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0256773	Sterimol/B1: 2.94196	Sterimol/B2: 3.12128	Sterimol/B3: 3.75216
Sterimol/B4: 6.78104	Sterimol/L: 17.6089

Surface and Volume Properties
Accessible surface: 555.466	Positive charged surface: 342.309	Negative charged surface: 213.157	Volume: 294.875
Hydrophobic surface: 463.684	Hydrophilic surface: 91.782

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.