MMsINC Database Search


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MMsINC code: MMs02379886

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(C)c1C)cccc2)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-13-19(15-10-6-7-11-17(15)21(13)2)16-12-18(23)22(20(16)24)14-8-4-3-5-9-14/h3-11,16H,12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7964 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.10028	SlogP: 3.89302	Reactive groups: 0

Topological Properties
Globularity: 0.0998821	Sterimol/B1: 2.01227	Sterimol/B2: 2.77772	Sterimol/B3: 4.97236
Sterimol/B4: 8.42963	Sterimol/L: 15.0365

Surface and Volume Properties
Accessible surface: 550.474	Positive charged surface: 311.321	Negative charged surface: 236.529	Volume: 312.5
Hydrophobic surface: 477.596	Hydrophilic surface: 72.878

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.