MMsINC Database Search


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MMsINC code: MMs01030391

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

o1cccc1CNCc1c2c(n(Cc3cc(ccc3C)C)c1C(O)=O)cccc2

InChI:

InChI=1/C24H24N2O3/c1-16-9-10-17(2)18(12-16)15-26-22-8-4-3-7-20(22)21(23(26)24(27)28)14-25-13-19-6-5-11-29-19/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9358 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.66682	SlogP: 5.68664	Reactive groups: 0

Topological Properties
Globularity: 0.200636	Sterimol/B1: 2.16132	Sterimol/B2: 4.35763	Sterimol/B3: 5.19683
Sterimol/B4: 10.9045	Sterimol/L: 15.0406

Surface and Volume Properties
Accessible surface: 661.548	Positive charged surface: 376.553	Negative charged surface: 280.339	Volume: 386.5
Hydrophobic surface: 549.21	Hydrophilic surface: 112.338

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.