MMsINC Database Search


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MMsINC code: MMs02093089

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C(=O)c1c2n(cc1-c1ccccc1)C(=CC(=N2)C)C)CC

InChI:

InChI=1/C18H18N2O2/c1-4-22-18(21)16-15(14-8-6-5-7-9-14)11-20-13(3)10-12(2)19-17(16)20/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2113 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.35926	SlogP: 4.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0932765	Sterimol/B1: 2.1157	Sterimol/B2: 2.36022	Sterimol/B3: 4.82193
Sterimol/B4: 9.12477	Sterimol/L: 13.9031

Surface and Volume Properties
Accessible surface: 567.611	Positive charged surface: 337.554	Negative charged surface: 230.057	Volume: 295.625
Hydrophobic surface: 485.865	Hydrophilic surface: 81.746

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.