MMsINC Database Search


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MMsINC code: MMs00528018

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(C)c1ccc(NC(=O)Cc2n(c3c(c2)cccc3)Cc2ccccc2)cc1

InChI:

InChI=1/C24H22N2O2/c1-28-22-13-11-20(12-14-22)25-24(27)16-21-15-19-9-5-6-10-23(19)26(21)17-18-7-3-2-4-8-18/h2-15H,16-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.585 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -5.57145	SlogP: 5.14577	Reactive groups: 0

Topological Properties
Globularity: 0.115097	Sterimol/B1: 3.18966	Sterimol/B2: 5.14291	Sterimol/B3: 5.14614
Sterimol/B4: 5.57747	Sterimol/L: 17.5858

Surface and Volume Properties
Accessible surface: 632.159	Positive charged surface: 397.098	Negative charged surface: 228.296	Volume: 372
Hydrophobic surface: 579.39	Hydrophilic surface: 52.769

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.