MMsINC Database Search


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MMsINC code: MMs03821269

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O=C1N(C(C1)(C(=O)Nc1ccccc1)c1cc2c(nccc2)cc1)c1ccccc1

InChI:

InChI=1/C25H19N3O2/c29-23-17-25(28(23)21-11-5-2-6-12-21,24(30)27-20-9-3-1-4-10-20)19-13-14-22-18(16-19)8-7-15-26-22/h1-16H,17H2,(H,27,30)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.555 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -5.86461	SlogP: 4.8172	Reactive groups: 0

Topological Properties
Globularity: 0.180685	Sterimol/B1: 2.94247	Sterimol/B2: 3.6836	Sterimol/B3: 6.04924
Sterimol/B4: 10.5682	Sterimol/L: 16.0417

Surface and Volume Properties
Accessible surface: 635.614	Positive charged surface: 333.921	Negative charged surface: 266.687	Volume: 378
Hydrophobic surface: 560.637	Hydrophilic surface: 74.977

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.