MMsINC Database Search


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MMsINC code: MMs03960024

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2n(c3c(cc(cc3)C)c2)C)cc1

InChI:

InChI=1/C24H22N2O2/c1-17-8-13-22-19(14-17)15-23(26(22)2)24(27)25-20-9-11-21(12-10-20)28-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8447 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -5.9839	SlogP: 5.94362	Reactive groups: 0

Topological Properties
Globularity: 0.0170296	Sterimol/B1: 2.73506	Sterimol/B2: 3.41454	Sterimol/B3: 3.41879
Sterimol/B4: 6.18369	Sterimol/L: 23.1476

Surface and Volume Properties
Accessible surface: 687.139	Positive charged surface: 408.326	Negative charged surface: 273.228	Volume: 373.25
Hydrophobic surface: 638.997	Hydrophilic surface: 48.142

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.