MMsINC Database Search


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MMsINC code: MMs01676344

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1Cc1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.581 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.90004	SlogP: 4.89864	Reactive groups: 0

Topological Properties
Globularity: 0.0435859	Sterimol/B1: 2.37703	Sterimol/B2: 3.1941	Sterimol/B3: 4.5685
Sterimol/B4: 9.32685	Sterimol/L: 19.297

Surface and Volume Properties
Accessible surface: 679.482	Positive charged surface: 380.075	Negative charged surface: 299.407	Volume: 375.25
Hydrophobic surface: 604.953	Hydrophilic surface: 74.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.