MMsINC Database Search


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MMsINC code: MMs01679154

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O=C(c1ccccc1C(=O)NCC(=O)Nc1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C24H22N2O3/c1-16-9-8-14-21(17(16)2)26-22(27)15-25-24(29)20-13-7-6-12-19(20)23(28)18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.704 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.23464	SlogP: 3.90294	Reactive groups: 0

Topological Properties
Globularity: 0.0382464	Sterimol/B1: 3.74772	Sterimol/B2: 4.53881	Sterimol/B3: 4.92414
Sterimol/B4: 7.1035	Sterimol/L: 17.6311

Surface and Volume Properties
Accessible surface: 673.975	Positive charged surface: 384.736	Negative charged surface: 289.239	Volume: 378.875
Hydrophobic surface: 582.389	Hydrophilic surface: 91.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.