MMsINC Database Search


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MMsINC code: MMs01941162

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O1c2cc(OCC(=O)N3CCN(CC3)c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C25H22N2O4/c28-24(27-14-12-26(13-15-27)18-6-2-1-3-7-18)17-30-19-10-11-21-20-8-4-5-9-22(20)25(29)31-23(21)16-19/h1-11,16H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.532 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.67911	SlogP: 3.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0296918	Sterimol/B1: 2.53765	Sterimol/B2: 3.19682	Sterimol/B3: 5.09852
Sterimol/B4: 6.66384	Sterimol/L: 21.524

Surface and Volume Properties
Accessible surface: 682.422	Positive charged surface: 396.502	Negative charged surface: 275.308	Volume: 389.75
Hydrophobic surface: 569.898	Hydrophilic surface: 112.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.