MMsINC Database Search


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MMsINC code: MMs02784656

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C(C)C)c1ccc2c(cccc2)c1\C=C(/C(=O)Nc1ccc(cc1)C(OC)=O)\C#N

InChI:

InChI=1/C25H22N2O4/c1-16(2)31-23-13-10-17-6-4-5-7-21(17)22(23)14-19(15-26)24(28)27-20-11-8-18(9-12-20)25(29)30-3/h4-14,16H,1-3H3,(H,27,28)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.566 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -7.21206	SlogP: 4.95928	Reactive groups: 0

Topological Properties
Globularity: 0.249036	Sterimol/B1: 2.12768	Sterimol/B2: 3.81055	Sterimol/B3: 7.57939
Sterimol/B4: 10.432	Sterimol/L: 15.501

Surface and Volume Properties
Accessible surface: 703.249	Positive charged surface: 426.878	Negative charged surface: 268.597	Volume: 398.875
Hydrophobic surface: 538.589	Hydrophilic surface: 164.66

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.