MMsINC Database Search


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MMsINC code: MMs02169398

Type: Neutral
Formula: C₂₄H₂₆N₂O₂

SMILES:

O(\N=C\1/CCCc2n(c3c(c/12)cccc3)C)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H26N2O2/c1-24(2,3)17-14-12-16(13-15-17)23(27)28-25-19-9-7-11-21-22(19)18-8-5-6-10-20(18)26(21)4/h5-6,8,10,12-15H,7,9,11H2,1-4H3/b25-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.679 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -6.60499	SlogP: 5.73237	Reactive groups: 0

Topological Properties
Globularity: 0.019764	Sterimol/B1: 2.43548	Sterimol/B2: 4.75332	Sterimol/B3: 5.2137
Sterimol/B4: 6.06098	Sterimol/L: 18.9454

Surface and Volume Properties
Accessible surface: 658.49	Positive charged surface: 420.914	Negative charged surface: 232.095	Volume: 384.375
Hydrophobic surface: 554.568	Hydrophilic surface: 103.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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.