MMsINC Database Search


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MMsINC code: MMs00884133

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccccc3)c1c2)Cc1cc(ccc1)C

InChI:

InChI=1/C25H19N3O2/c1-16-6-5-7-17(10-16)13-28-14-20-24(18-8-3-2-4-9-18)26-27-25(20)19-11-22-23(12-21(19)28)30-15-29-22/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.04 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.79467	SlogP: 5.10122	Reactive groups: 0

Topological Properties
Globularity: 0.0696277	Sterimol/B1: 2.32553	Sterimol/B2: 2.49741	Sterimol/B3: 4.77445
Sterimol/B4: 10.3606	Sterimol/L: 16.9823

Surface and Volume Properties
Accessible surface: 648.943	Positive charged surface: 371.403	Negative charged surface: 277.54	Volume: 377.5
Hydrophobic surface: 526.471	Hydrophilic surface: 122.472

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.