MMsINC Database Search


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MMsINC code: MMs02766472

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C25H20N2O2/c1-16-10-12-17(13-11-16)22-15-23(27-21-8-4-3-7-20(21)26-22)19-14-18-6-2-5-9-24(18)29-25(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)=161.294 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -7.09961	SlogP: 5.72252	Reactive groups: 0

Topological Properties
Globularity: 0.195491	Sterimol/B1: 2.33905	Sterimol/B2: 3.46001	Sterimol/B3: 5.68439
Sterimol/B4: 8.85163	Sterimol/L: 16.1318

Surface and Volume Properties
Accessible surface: 613.366	Positive charged surface: 366.738	Negative charged surface: 246.628	Volume: 368.875
Hydrophobic surface: 542.478	Hydrophilic surface: 70.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.