MMsINC Database Search


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MMsINC code: MMs00894107

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(N2C=C(c3c(cccc3)C2=O)C(=O)Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C25H22N2O3/c1-3-17-8-10-18(11-9-17)26-24(28)23-16-27(19-12-14-20(30-2)15-13-19)25(29)22-7-5-4-6-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.325 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.68939	SlogP: 4.89757	Reactive groups: 0

Topological Properties
Globularity: 0.0329176	Sterimol/B1: 3.33636	Sterimol/B2: 3.84981	Sterimol/B3: 4.14364
Sterimol/B4: 9.97153	Sterimol/L: 19.1326

Surface and Volume Properties
Accessible surface: 694.522	Positive charged surface: 424.115	Negative charged surface: 270.407	Volume: 388.25
Hydrophobic surface: 600.921	Hydrophilic surface: 93.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.