MMsINC Database Search


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MMsINC code: MMs01277728

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1C(=O)Nc1ccc(cc1C)C)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H22N2O4/c1-15-8-10-21(16(2)12-15)26-23(28)20-13-17(9-11-22(20)31-3)14-27-24(29)18-6-4-5-7-19(18)25(27)30/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.96 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.35739	SlogP: 4.62694	Reactive groups: 0

Topological Properties
Globularity: 0.0737521	Sterimol/B1: 3.13532	Sterimol/B2: 4.10186	Sterimol/B3: 4.9103
Sterimol/B4: 9.04582	Sterimol/L: 18.1545

Surface and Volume Properties
Accessible surface: 697.006	Positive charged surface: 437.523	Negative charged surface: 259.483	Volume: 396
Hydrophobic surface: 599.082	Hydrophilic surface: 97.924

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.