MMsINC Database Search


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MMsINC code: MMs02438857

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O1CC1Cn1c2c(c3c1cccc3)cc1c(ccnc1)c2C

InChI:

InChI=1/C19H16N2O/c1-12-15-6-7-20-9-13(15)8-17-16-4-2-3-5-18(16)21(19(12)17)10-14-11-22-14/h2-9,14H,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8384 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.48716	SlogP: 4.31632	Reactive groups: 1

Topological Properties
Globularity: 0.0454684	Sterimol/B1: 2.25414	Sterimol/B2: 3.47684	Sterimol/B3: 3.97139
Sterimol/B4: 7.76743	Sterimol/L: 13.9489

Surface and Volume Properties
Accessible surface: 501.964	Positive charged surface: 283.367	Negative charged surface: 196.366	Volume: 285.25
Hydrophobic surface: 464.234	Hydrophilic surface: 37.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.