MMsINC Database Search


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MMsINC code: MMs03438004

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1c2c(ccc1)c(NC(=O)Nc1c3c(ccc1)cccc3)ccc2

InChI:

InChI=1/C21H16N2O2/c24-20-13-5-9-16-17(20)10-4-12-19(16)23-21(25)22-18-11-3-7-14-6-1-2-8-15(14)18/h1-13,24H,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.103 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.64586	SlogP: 5.3426	Reactive groups: 0

Topological Properties
Globularity: 0.038232	Sterimol/B1: 2.53342	Sterimol/B2: 3.22715	Sterimol/B3: 4.07066
Sterimol/B4: 5.98365	Sterimol/L: 17.4435

Surface and Volume Properties
Accessible surface: 571.599	Positive charged surface: 303.877	Negative charged surface: 245.882	Volume: 313.5
Hydrophobic surface: 486.504	Hydrophilic surface: 85.095

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.