MMsINC Database Search


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MMsINC code: MMs02629861

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(N)C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4

InChI:

InChI=1/C19H16N2O2/c1-19-15-12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)15)16(19)17(22)21(20)18(19)23/h2-9,14-16H,20H2,1H3/t14-,15+,16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=332.79 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.64658	SlogP: 2.1424	Reactive groups: 0

Topological Properties
Globularity: 0.351657	Sterimol/B1: 3.52249	Sterimol/B2: 4.41431	Sterimol/B3: 4.52828
Sterimol/B4: 5.85914	Sterimol/L: 12.2601

Surface and Volume Properties
Accessible surface: 482.131	Positive charged surface: 264.077	Negative charged surface: 218.054	Volume: 275.5
Hydrophobic surface: 332.596	Hydrophilic surface: 149.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.