MMsINC Database Search


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MMsINC code: MMs03590403

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C24H23N3O2/c1-16-7-9-19(10-8-16)18(3)26-27-24(29)20-11-13-22(14-12-20)25-23(28)21-6-4-5-17(2)15-21/h4-15H,1-3H3,(H,25,28)(H,27,29)/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.972 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -6.76214	SlogP: 4.70974	Reactive groups: 0

Topological Properties
Globularity: 0.00762203	Sterimol/B1: 2.76569	Sterimol/B2: 3.05394	Sterimol/B3: 3.06631
Sterimol/B4: 5.02874	Sterimol/L: 24.3301

Surface and Volume Properties
Accessible surface: 724.667	Positive charged surface: 398.224	Negative charged surface: 326.443	Volume: 387.625
Hydrophobic surface: 627.324	Hydrophilic surface: 97.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.