MMsINC Database Search


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MMsINC code: MMs00902599

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C18H16N2O2/c1-2-12-7-3-5-9-15(12)19-17-11-14(18(21)22)13-8-4-6-10-16(13)20-17/h3-11H,2H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3594 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.55009	SlogP: 4.23897	Reactive groups: 0

Topological Properties
Globularity: 0.0330394	Sterimol/B1: 2.82358	Sterimol/B2: 3.29728	Sterimol/B3: 3.72653
Sterimol/B4: 7.17224	Sterimol/L: 13.8388

Surface and Volume Properties
Accessible surface: 527.704	Positive charged surface: 302.63	Negative charged surface: 219.504	Volume: 283.75
Hydrophobic surface: 395.613	Hydrophilic surface: 132.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00902600
CHEMDIV-ZINC03018333