MMsINC Database Search


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MMsINC code: MMs00382709

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1O)-c1c(CCCC)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C23H23N3O2/c1-3-4-10-17-21(16-11-12-19(27)20(13-16)28-2)18(14-24)23(25)26-22(17)15-8-6-5-7-9-15/h5-9,11-13,27H,3-4,10H2,1-2H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.969 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.72593	SlogP: 4.92625	Reactive groups: 0

Topological Properties
Globularity: 0.195285	Sterimol/B1: 2.54165	Sterimol/B2: 2.83389	Sterimol/B3: 6.27769
Sterimol/B4: 10.5038	Sterimol/L: 15.3301

Surface and Volume Properties
Accessible surface: 641.246	Positive charged surface: 429.242	Negative charged surface: 208.956	Volume: 371.5
Hydrophobic surface: 426.522	Hydrophilic surface: 214.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.