MMsINC Database Search


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MMsINC code: MMs00098387

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-13(21)20-18(15-6-4-3-5-7-15)12-17(19-20)14-8-10-16(22-2)11-9-14/h3-11,18H,12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1733 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.81946	SlogP: 3.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0822523	Sterimol/B1: 2.23484	Sterimol/B2: 3.7526	Sterimol/B3: 4.33187
Sterimol/B4: 8.12579	Sterimol/L: 15.9135

Surface and Volume Properties
Accessible surface: 552.237	Positive charged surface: 354.16	Negative charged surface: 198.077	Volume: 294.125
Hydrophobic surface: 500.279	Hydrophilic surface: 51.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.