MMsINC Database Search


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MMsINC code: MMs00662919

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3C)C)ccc1)cc(cc2)CC

InChI:

InChI=1/C24H22N2O2/c1-4-17-9-11-22-21(13-17)26-24(28-22)18-6-5-7-19(14-18)25-23(27)20-10-8-15(2)12-16(20)3/h5-14H,4H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.17 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -8.60752	SlogP: 5.92631	Reactive groups: 0

Topological Properties
Globularity: 0.0200934	Sterimol/B1: 2.11771	Sterimol/B2: 3.59982	Sterimol/B3: 4.85136
Sterimol/B4: 7.86602	Sterimol/L: 21.1758

Surface and Volume Properties
Accessible surface: 673.771	Positive charged surface: 408.154	Negative charged surface: 265.617	Volume: 369.375
Hydrophobic surface: 585.684	Hydrophilic surface: 88.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.