MMsINC Database Search


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MMsINC code: MMs01189661

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2ncccc2ccc1)Cc1cccnc1

InChI:

InChI=1/C25H21N3O3/c29-25(21-7-1-5-20-6-3-11-27-24(20)21)28(17-19-4-2-10-26-15-19)16-18-8-9-22-23(14-18)31-13-12-30-22/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)=161.064 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -4.54082	SlogP: 4.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0883173	Sterimol/B1: 2.9466	Sterimol/B2: 4.51133	Sterimol/B3: 5.94378
Sterimol/B4: 9.52417	Sterimol/L: 14.9454

Surface and Volume Properties
Accessible surface: 642.562	Positive charged surface: 438.903	Negative charged surface: 199.088	Volume: 389.25
Hydrophobic surface: 563.807	Hydrophilic surface: 78.755

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.