MMsINC Database Search


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MMsINC code: MMs00975530

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O1c2c(OC1)cc1ncc3c(n(nc3-c3ccccc3)-c3cc(C)c(cc3)C)c1c2

InChI:

InChI=1/C25H19N3O2/c1-15-8-9-18(10-16(15)2)28-25-19-11-22-23(30-14-29-22)12-21(19)26-13-20(25)24(27-28)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.203 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -7.27213	SlogP: 5.58624	Reactive groups: 0

Topological Properties
Globularity: 0.0547726	Sterimol/B1: 2.91892	Sterimol/B2: 3.29015	Sterimol/B3: 4.43953
Sterimol/B4: 9.97971	Sterimol/L: 16.1625

Surface and Volume Properties
Accessible surface: 647.141	Positive charged surface: 389.866	Negative charged surface: 246.243	Volume: 375.625
Hydrophobic surface: 556.214	Hydrophilic surface: 90.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.