MMsINC Database Search


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MMsINC code: MMs00458711

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

O=C1N2CCCc3c2c(-c2nc4c(cc12)cccc4)ccc3

InChI:

InChI=1/C19H14N2O/c22-19-15-11-13-5-1-2-9-16(13)20-17(15)14-8-3-6-12-7-4-10-21(19)18(12)14/h1-3,5-6,8-9,11H,4,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6695 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -4.97274	SlogP: 3.80817	Reactive groups: 0

Topological Properties
Globularity: 0.0142462	Sterimol/B1: 2.75847	Sterimol/B2: 3.03409	Sterimol/B3: 4.20174
Sterimol/B4: 6.09822	Sterimol/L: 14.5891

Surface and Volume Properties
Accessible surface: 493.428	Positive charged surface: 291.585	Negative charged surface: 190.772	Volume: 273.75
Hydrophobic surface: 440.423	Hydrophilic surface: 53.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.