MMsINC Database Search


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MMsINC code: MMs00107765

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O2/c21-18(20-12-14-7-9-19-10-8-14)13-22-17-6-5-15-3-1-2-4-16(15)11-17/h1-11H,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5532 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.99547	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0288298	Sterimol/B1: 3.44734	Sterimol/B2: 3.62238	Sterimol/B3: 3.62275
Sterimol/B4: 4.71132	Sterimol/L: 18.6193

Surface and Volume Properties
Accessible surface: 571.458	Positive charged surface: 357.589	Negative charged surface: 202.798	Volume: 286.375
Hydrophobic surface: 488.747	Hydrophilic surface: 82.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.