MMsINC Database Search


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MMsINC code: MMs00528138

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.346 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.95374	SlogP: 4.4572	Reactive groups: 0

Topological Properties
Globularity: 0.0618582	Sterimol/B1: 2.90119	Sterimol/B2: 3.56446	Sterimol/B3: 4.0114
Sterimol/B4: 7.74498	Sterimol/L: 20.1434

Surface and Volume Properties
Accessible surface: 666.744	Positive charged surface: 391.962	Negative charged surface: 264.314	Volume: 370.875
Hydrophobic surface: 582.387	Hydrophilic surface: 84.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.