MMsINC Database Search


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MMsINC code: MMs00091920

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O1C(N(N=C1c1ccc(cc1)C)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O2/c1-12-4-8-15(9-5-12)17-19-20(14(3)21)18(22-17)16-10-6-13(2)7-11-16/h4-11,18H,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5638 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.79255	SlogP: 3.63804	Reactive groups: 0

Topological Properties
Globularity: 0.0878181	Sterimol/B1: 2.41483	Sterimol/B2: 2.62247	Sterimol/B3: 5.18928
Sterimol/B4: 8.59207	Sterimol/L: 16.3565

Surface and Volume Properties
Accessible surface: 566.612	Positive charged surface: 327.158	Negative charged surface: 239.454	Volume: 296.125
Hydrophobic surface: 513.549	Hydrophilic surface: 53.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.