MMsINC Database Search


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MMsINC code: MMs00606440

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CCN1C=Nc2c(cccc2)C1=O)c1cc(ccc1)CC

InChI:

InChI=1/C18H18N2O2/c1-2-14-6-5-7-15(12-14)22-11-10-20-13-19-17-9-4-3-8-16(17)18(20)21/h3-9,12-13H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8471 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.8156	SlogP: 3.44357	Reactive groups: 0

Topological Properties
Globularity: 0.0912833	Sterimol/B1: 2.42554	Sterimol/B2: 3.22793	Sterimol/B3: 4.28039
Sterimol/B4: 8.02147	Sterimol/L: 14.0962

Surface and Volume Properties
Accessible surface: 553.477	Positive charged surface: 357.614	Negative charged surface: 195.864	Volume: 293.875
Hydrophobic surface: 472.943	Hydrophilic surface: 80.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.