MMsINC Database Search


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MMsINC code: MMs03645510

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H23N3O/c1-23(2,3)17-9-5-15(6-10-17)19-13-21(26-22(25)20(19)14-24)16-7-11-18(27-4)12-8-16/h5-13H,1-4H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.938 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -7.40133	SlogP: 5.17558	Reactive groups: 0

Topological Properties
Globularity: 0.0344418	Sterimol/B1: 3.22214	Sterimol/B2: 3.92507	Sterimol/B3: 5.10397
Sterimol/B4: 6.75624	Sterimol/L: 18.1413

Surface and Volume Properties
Accessible surface: 647.013	Positive charged surface: 406.722	Negative charged surface: 229.911	Volume: 366.375
Hydrophobic surface: 448.222	Hydrophilic surface: 198.791

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.