MMsINC Database Search


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MMsINC code: MMs01648785

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(c1ccccc1NC(=O)CCCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C24H22N2O2/c27-24(16-8-9-18-17-25-21-13-5-4-12-20(18)21)26-22-14-6-7-15-23(22)28-19-10-2-1-3-11-19/h1-7,10-15,17,25H,8-9,16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0497 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -5.57264	SlogP: 5.92157	Reactive groups: 0

Topological Properties
Globularity: 0.063817	Sterimol/B1: 3.19083	Sterimol/B2: 3.77037	Sterimol/B3: 4.49554
Sterimol/B4: 7.23853	Sterimol/L: 20.1766

Surface and Volume Properties
Accessible surface: 680.694	Positive charged surface: 417.264	Negative charged surface: 258.657	Volume: 371.125
Hydrophobic surface: 594.164	Hydrophilic surface: 86.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.