MMsINC Database Search


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MMsINC code: MMs02762557

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O1c2c(C=C(C3=Nc4c(NC(C3)c3ccc(OC)cc3)cccc4)C1=O)cccc2

InChI:

InChI=1/C25H20N2O3/c1-29-18-12-10-16(11-13-18)22-15-23(27-21-8-4-3-7-20(21)26-22)19-14-17-6-2-5-9-24(17)30-25(19)28/h2-14,22,26H,15H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.312 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.67607	SlogP: 5.4227	Reactive groups: 0

Topological Properties
Globularity: 0.202665	Sterimol/B1: 2.42354	Sterimol/B2: 3.85389	Sterimol/B3: 5.48885
Sterimol/B4: 9.17902	Sterimol/L: 16.2372

Surface and Volume Properties
Accessible surface: 627.815	Positive charged surface: 396.697	Negative charged surface: 231.118	Volume: 374.875
Hydrophobic surface: 544.348	Hydrophilic surface: 83.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.