MMsINC Database Search


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MMsINC code: MMs02464781

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

o1c2c(c3c1cccc3)cc1NC(c3n(-c1c2)ccc3)(C)C

InChI:

InChI=1/C19H16N2O/c1-19(2)18-8-5-9-21(18)15-11-17-13(10-14(15)20-19)12-6-3-4-7-16(12)22-17/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3803 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.56418	SlogP: 5.3488	Reactive groups: 0

Topological Properties
Globularity: 0.0384779	Sterimol/B1: 2.01956	Sterimol/B2: 2.87687	Sterimol/B3: 4.76746
Sterimol/B4: 6.43691	Sterimol/L: 15.3109

Surface and Volume Properties
Accessible surface: 502.535	Positive charged surface: 284.787	Negative charged surface: 206.705	Volume: 283.375
Hydrophobic surface: 418.507	Hydrophilic surface: 84.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.