MMsINC Database Search


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MMsINC code: MMs02750556

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O1c2c(CC1c1ncccc1)c(Nc1ccccc1)ccc2

InChI:

InChI=1/C19H16N2O/c1-2-7-14(8-3-1)21-16-10-6-11-18-15(16)13-19(22-18)17-9-4-5-12-20-17/h1-12,19,21H,13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.482 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -3.90213	SlogP: 4.59687	Reactive groups: 0

Topological Properties
Globularity: 0.0704301	Sterimol/B1: 2.96222	Sterimol/B2: 3.89354	Sterimol/B3: 3.94777
Sterimol/B4: 6.4759	Sterimol/L: 16.8379

Surface and Volume Properties
Accessible surface: 538.771	Positive charged surface: 330.478	Negative charged surface: 208.293	Volume: 287
Hydrophobic surface: 507.118	Hydrophilic surface: 31.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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.