MMsINC Database Search


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MMsINC code: MMs01622678

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-18-12-14-19(15-13-18)17-25-24(28)23-16-22(20-8-4-2-5-9-20)26-27(23)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2274 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.47484	SlogP: 5.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0464962	Sterimol/B1: 3.5793	Sterimol/B2: 3.71073	Sterimol/B3: 6.47476
Sterimol/B4: 8.59192	Sterimol/L: 16.98

Surface and Volume Properties
Accessible surface: 680.31	Positive charged surface: 379.061	Negative charged surface: 301.248	Volume: 371
Hydrophobic surface: 628.42	Hydrophilic surface: 51.89

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

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Ions/Tautomers related molecules: no related molecules available.