MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00811980

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

Oc1ccccc1C1=NN(C(=O)C)C(C1)c1ccccc1C

InChI:

InChI=1/C18H18N2O2/c1-12-7-3-4-8-14(12)17-11-16(19-20(17)13(2)21)15-9-5-6-10-18(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)=96.3455 kcal/mol

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

Topological Properties
Globularity: 0.141332	Sterimol/B1: 2.30294	Sterimol/B2: 2.61154	Sterimol/B3: 5.79137
Sterimol/B4: 8.03298	Sterimol/L: 14.1824

Surface and Volume Properties
Accessible surface: 530.748	Positive charged surface: 312.109	Negative charged surface: 218.639	Volume: 291.875
Hydrophobic surface: 453.991	Hydrophilic surface: 76.757

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.