MMsINC Database Search


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MMsINC code: MMs01965660

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCC(=O)Nc1ncccc1)cc(c2)C

InChI:

InChI=1/C25H22N2O4/c1-16-12-20(30-15-23(28)27-22-10-6-7-11-26-22)24-17(2)19(25(29)31-21(24)13-16)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.526 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.51421	SlogP: 4.34269	Reactive groups: 0

Topological Properties
Globularity: 0.0577217	Sterimol/B1: 2.19508	Sterimol/B2: 3.46207	Sterimol/B3: 4.51854
Sterimol/B4: 11.259	Sterimol/L: 18.4401

Surface and Volume Properties
Accessible surface: 689.282	Positive charged surface: 438.464	Negative charged surface: 250.817	Volume: 394.375
Hydrophobic surface: 586.164	Hydrophilic surface: 103.118

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.