MMsINC Database Search


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MMsINC code: MMs03709184

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(\N=C\C=2c3c(cccc3)C(=O)N(C=2O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C25H22N2O3/c1-16-8-11-19(14-17(16)2)27-24(28)22-7-5-4-6-21(22)23(25(27)29)15-26-18-9-12-20(30-3)13-10-18/h4-15,29H,1-3H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.734 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.56613	SlogP: 5.60154	Reactive groups: 0

Topological Properties
Globularity: 0.048587	Sterimol/B1: 3.05483	Sterimol/B2: 3.34505	Sterimol/B3: 4.55147
Sterimol/B4: 9.9144	Sterimol/L: 19.2507

Surface and Volume Properties
Accessible surface: 683.991	Positive charged surface: 422.773	Negative charged surface: 261.218	Volume: 389.375
Hydrophobic surface: 606.325	Hydrophilic surface: 77.666

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.