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MMsINC code: MMs02151835

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C(=O)Cn1c(c(nc1-c1cccnc1)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C24H21N3O2/c1-2-29-21(28)17-27-23(19-12-7-4-8-13-19)22(18-10-5-3-6-11-18)26-24(27)20-14-9-15-25-16-20/h3-16H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.515 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.83637	SlogP: 5.1086	Reactive groups: 1

Topological Properties
Globularity: 0.0731812	Sterimol/B1: 2.74494	Sterimol/B2: 3.53272	Sterimol/B3: 4.28927
Sterimol/B4: 9.7209	Sterimol/L: 15.7699

Surface and Volume Properties
Accessible surface: 654.551	Positive charged surface: 419.88	Negative charged surface: 234.672	Volume: 377.75
Hydrophobic surface: 585.49	Hydrophilic surface: 69.061

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

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Ions/Tautomers related molecules: no related molecules available.