MMsINC Database Search


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MMsINC code: MMs01418434

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C(C)c1ccccc1NCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-14(23)16-9-4-5-11-18(16)21-13-20(24)22-19-12-6-8-15-7-2-3-10-17(15)19/h2-12,21H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.815 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.36792	SlogP: 4.093	Reactive groups: 0

Topological Properties
Globularity: 0.0207596	Sterimol/B1: 2.38198	Sterimol/B2: 2.54552	Sterimol/B3: 3.76145
Sterimol/B4: 7.44073	Sterimol/L: 17.225

Surface and Volume Properties
Accessible surface: 578.751	Positive charged surface: 327.251	Negative charged surface: 241.227	Volume: 312.125
Hydrophobic surface: 505.664	Hydrophilic surface: 73.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.