MMsINC Database Search


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MMsINC code: MMs02672220

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)c1cc(nc2c1cc(cc2)C)-c1cccnc1)CC

InChI:

InChI=1/C18H16N2O2/c1-3-22-18(21)15-10-17(13-5-4-8-19-11-13)20-16-7-6-12(2)9-14(15)16/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8292 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.29332	SlogP: 3.78192	Reactive groups: 0

Topological Properties
Globularity: 0.0124168	Sterimol/B1: 2.35499	Sterimol/B2: 2.42659	Sterimol/B3: 2.5956
Sterimol/B4: 11.2126	Sterimol/L: 14.8784

Surface and Volume Properties
Accessible surface: 553.269	Positive charged surface: 358.784	Negative charged surface: 183.378	Volume: 290.125
Hydrophobic surface: 462.866	Hydrophilic surface: 90.403

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.