MMsINC Database Search


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MMsINC code: MMs01179333

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1nc2c(cc1)cccc2)Cc1cccnc1

InChI:

InChI=1/C25H21N3O3/c29-25(22-9-8-20-5-1-2-6-21(20)27-22)28(17-19-4-3-11-26-15-19)16-18-7-10-23-24(14-18)31-13-12-30-23/h1-11,14-15H,12-13,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.919 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -4.69374	SlogP: 4.7764	Reactive groups: 0

Topological Properties
Globularity: 0.108691	Sterimol/B1: 2.75812	Sterimol/B2: 3.04967	Sterimol/B3: 5.44372
Sterimol/B4: 10.1037	Sterimol/L: 16.421

Surface and Volume Properties
Accessible surface: 659.888	Positive charged surface: 424.707	Negative charged surface: 230.171	Volume: 388.375
Hydrophobic surface: 578.434	Hydrophilic surface: 81.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.