MMsINC Database Search


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MMsINC code: MMs00855113

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2/c1-13-7-9-14(10-8-13)22-19(23)11-16(20(22)24)17-12-21(2)18-6-4-3-5-15(17)18/h3-10,12,16H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8984 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.26081	SlogP: 3.89302	Reactive groups: 0

Topological Properties
Globularity: 0.0690719	Sterimol/B1: 2.55934	Sterimol/B2: 4.07072	Sterimol/B3: 5.12714
Sterimol/B4: 5.24574	Sterimol/L: 17.2954

Surface and Volume Properties
Accessible surface: 573.833	Positive charged surface: 330.583	Negative charged surface: 237.867	Volume: 313.375
Hydrophobic surface: 495.93	Hydrophilic surface: 77.903

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.