MMsINC Database Search


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MMsINC code: MMs01816233

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)Nc1ccccc1C

InChI:

InChI=1/C24H21N3O2/c1-17-9-5-8-14-21(17)25-22(28)15-16-27-24(29)20-13-7-6-12-19(20)23(26-27)18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.356 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.89218	SlogP: 4.23202	Reactive groups: 0

Topological Properties
Globularity: 0.0696162	Sterimol/B1: 2.37054	Sterimol/B2: 4.50654	Sterimol/B3: 5.91186
Sterimol/B4: 7.5942	Sterimol/L: 18.1816

Surface and Volume Properties
Accessible surface: 674.848	Positive charged surface: 395.374	Negative charged surface: 279.475	Volume: 375.125
Hydrophobic surface: 605.508	Hydrophilic surface: 69.34

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.