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MMsINC code: MMs01029942

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2nccc(c2)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C23H25N3O3/c1-5-29-23(28)21-16(3)22(18-9-7-6-8-10-18)26(17(21)4)14-20(27)25-19-13-15(2)11-12-24-19/h6-13H,5,14H2,1-4H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6785 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.82356	SlogP: 4.55716	Reactive groups: 0

Topological Properties
Globularity: 0.113115	Sterimol/B1: 2.21421	Sterimol/B2: 2.63519	Sterimol/B3: 6.29348
Sterimol/B4: 10.8949	Sterimol/L: 17.4391

Surface and Volume Properties
Accessible surface: 702.513	Positive charged surface: 449.248	Negative charged surface: 253.265	Volume: 391
Hydrophobic surface: 600.477	Hydrophilic surface: 102.036

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.