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MMsINC code: MMs00160519

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)C(C)C

InChI:

InChI=1/C18H19N3O/c1-11(2)18(22)21-16-10-13(9-8-12(16)3)17-19-14-6-4-5-7-15(14)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)=65.5589 kcal/mol

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

Topological Properties
Globularity: 0.0150116	Sterimol/B1: 2.62337	Sterimol/B2: 2.79827	Sterimol/B3: 3.04395
Sterimol/B4: 8.48467	Sterimol/L: 16.5411

Surface and Volume Properties
Accessible surface: 565.894	Positive charged surface: 343.145	Negative charged surface: 222.748	Volume: 295.875
Hydrophobic surface: 463.589	Hydrophilic surface: 102.305

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.