MMsINC Database Search


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MMsINC code: MMs01812895

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H22N2O/c1-17-7-12-23-22(15-17)21(16-26-23)13-14-25-24(27)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-12,15-16,26H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5345 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.55058	SlogP: 5.11579	Reactive groups: 0

Topological Properties
Globularity: 0.0468916	Sterimol/B1: 1.969	Sterimol/B2: 3.92017	Sterimol/B3: 4.65035
Sterimol/B4: 8.30259	Sterimol/L: 21.0851

Surface and Volume Properties
Accessible surface: 663.012	Positive charged surface: 364.069	Negative charged surface: 285.128	Volume: 365
Hydrophobic surface: 571.328	Hydrophilic surface: 91.684

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.