MMsINC Database Search


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MMsINC code: MMs00833836

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(C)c1cc(Nc2cc(nc3c2cccc3)C)ccc1

InChI:

InChI=1/C18H16N2O/c1-12-10-18(16-8-3-4-9-17(16)19-12)20-15-7-5-6-14(11-15)13(2)21/h3-11H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1855 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.2194	SlogP: 4.48942	Reactive groups: 0

Topological Properties
Globularity: 0.0600114	Sterimol/B1: 2.09694	Sterimol/B2: 2.20662	Sterimol/B3: 4.35246
Sterimol/B4: 7.93103	Sterimol/L: 15.0797

Surface and Volume Properties
Accessible surface: 515.416	Positive charged surface: 293.844	Negative charged surface: 216.351	Volume: 277.875
Hydrophobic surface: 450.768	Hydrophilic surface: 64.648

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.