MMsINC Database Search


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MMsINC code: MMs00114403

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(C)c1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C19H18N2O/c1-12-5-4-6-17-18(11-13(2)20-19(12)17)21-16-9-7-15(8-10-16)14(3)22/h4-11H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.575 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.37987	SlogP: 4.79784	Reactive groups: 0

Topological Properties
Globularity: 0.0339059	Sterimol/B1: 2.7519	Sterimol/B2: 3.27091	Sterimol/B3: 4.27549
Sterimol/B4: 5.93054	Sterimol/L: 16.1875

Surface and Volume Properties
Accessible surface: 538.036	Positive charged surface: 314.39	Negative charged surface: 218.744	Volume: 293.875
Hydrophobic surface: 476.562	Hydrophilic surface: 61.474

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.