MMsINC Database Search


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MMsINC code: MMs00632168

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1c(cccc1C)C(=O)Nc1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.123 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.15426	SlogP: 3.80412	Reactive groups: 0

Topological Properties
Globularity: 0.042277	Sterimol/B1: 2.93265	Sterimol/B2: 3.46395	Sterimol/B3: 4.5349
Sterimol/B4: 5.35386	Sterimol/L: 15.6642

Surface and Volume Properties
Accessible surface: 530.586	Positive charged surface: 344.107	Negative charged surface: 180.942	Volume: 285
Hydrophobic surface: 488.784	Hydrophilic surface: 41.802

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.