MMsINC Database Search


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MMsINC code: MMs02062122

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(CC(=O)Nc1c2c(ccc1)cccc2)c1c2c(ccc1)C(=O)N(C=C2)CCOCC

InChI:

InChI=1/C25H24N2O4/c1-2-30-16-15-27-14-13-20-21(25(27)29)10-6-12-23(20)31-17-24(28)26-22-11-5-8-18-7-3-4-9-19(18)22/h3-14H,2,15-17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.634 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -6.21453	SlogP: 4.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0631276	Sterimol/B1: 2.49539	Sterimol/B2: 4.23948	Sterimol/B3: 6.14895
Sterimol/B4: 6.39974	Sterimol/L: 20.3826

Surface and Volume Properties
Accessible surface: 728.203	Positive charged surface: 462.461	Negative charged surface: 254.961	Volume: 403.875
Hydrophobic surface: 640.742	Hydrophilic surface: 87.461

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.