MMsINC Database Search


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MMsINC code: MMs00758386

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(C(=O)C2C1C1CC2C=C1)c1c2nccc(c2ccc1)C

InChI:

InChI=1/C19H16N2O2/c1-10-7-8-20-17-13(10)3-2-4-14(17)21-18(22)15-11-5-6-12(9-11)16(15)19(21)23/h2-8,11-12,15-16H,9H2,1H3/t11-,12+,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.575 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.42423	SlogP: 2.85472	Reactive groups: 0

Topological Properties
Globularity: 0.0850672	Sterimol/B1: 3.85677	Sterimol/B2: 3.9837	Sterimol/B3: 4.00702
Sterimol/B4: 5.89824	Sterimol/L: 13.8919

Surface and Volume Properties
Accessible surface: 495.227	Positive charged surface: 310.159	Negative charged surface: 179.757	Volume: 285.375
Hydrophobic surface: 407.664	Hydrophilic surface: 87.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.