MMsINC Database Search


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MMsINC code: MMs01274427

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Nc1ccccc1

InChI:

InChI=1/C18H18N2O2/c21-17-13-16(19-15-9-5-2-6-10-15)18(22)20(17)12-11-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8107 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.49536	SlogP: 2.46867	Reactive groups: 0

Topological Properties
Globularity: 0.0643957	Sterimol/B1: 3.32686	Sterimol/B2: 3.65286	Sterimol/B3: 3.92871
Sterimol/B4: 6.54418	Sterimol/L: 16.7049

Surface and Volume Properties
Accessible surface: 550.566	Positive charged surface: 313.589	Negative charged surface: 236.978	Volume: 289.625
Hydrophobic surface: 470.076	Hydrophilic surface: 80.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.