MMsINC Database Search


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MMsINC code: MMs00864284

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(OC)cc3)c(cc1)C)cc(cc2)CC

InChI:

InChI=1/C25H24N2O4/c1-4-17-6-12-23-22(13-17)27-25(31-23)18-7-5-16(2)21(14-18)26-24(28)15-30-20-10-8-19(29-3)9-11-20/h5-14H,4,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.082 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -7.94735	SlogP: 5.39169	Reactive groups: 0

Topological Properties
Globularity: 0.0127975	Sterimol/B1: 2.07009	Sterimol/B2: 3.31045	Sterimol/B3: 4.04999
Sterimol/B4: 9.5787	Sterimol/L: 23.4006

Surface and Volume Properties
Accessible surface: 752.717	Positive charged surface: 484.26	Negative charged surface: 268.457	Volume: 404.75
Hydrophobic surface: 637.821	Hydrophilic surface: 114.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.