MMsINC Database Search


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MMsINC code: MMs01511408

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

Oc1nc(nc2c1cccc2)CCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c28-22(16-15-21-25-20-14-8-7-13-19(20)24(29)26-21)27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,23H,15-16H2,(H,27,28)(H,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4218 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.54087	SlogP: 4.26927	Reactive groups: 0

Topological Properties
Globularity: 0.0680615	Sterimol/B1: 2.44394	Sterimol/B2: 3.90153	Sterimol/B3: 4.06546
Sterimol/B4: 9.17576	Sterimol/L: 17.9663

Surface and Volume Properties
Accessible surface: 685.786	Positive charged surface: 387.312	Negative charged surface: 293.629	Volume: 375.5
Hydrophobic surface: 563.676	Hydrophilic surface: 122.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.