MMsINC Database Search


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MMsINC code: MMs00811986

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

Oc1ccccc1C1=NN(C(=O)C)C(C1)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O2/c1-12-7-9-14(10-8-12)17-11-16(19-20(17)13(2)21)15-5-3-4-6-18(15)22/h3-10,17,22H,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0202 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.88105	SlogP: 3.49372	Reactive groups: 0

Topological Properties
Globularity: 0.124561	Sterimol/B1: 2.56558	Sterimol/B2: 3.46313	Sterimol/B3: 5.30184
Sterimol/B4: 7.62132	Sterimol/L: 15.5374

Surface and Volume Properties
Accessible surface: 546.558	Positive charged surface: 328.36	Negative charged surface: 218.198	Volume: 292.375
Hydrophobic surface: 473.145	Hydrophilic surface: 73.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.