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MMsINC code: MMs02035349

Type: Neutral
Formula: C₂₃H₃₃N₃O₃

SMILES:

O(CCOCC(O)CN1CCN(CC1)c1ncccc1)c1ccccc1C(C)C

InChI:

InChI=1/C23H33N3O3/c1-19(2)21-7-3-4-8-22(21)29-16-15-28-18-20(27)17-25-11-13-26(14-12-25)23-9-5-6-10-24-23/h3-10,19-20,27H,11-18H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.811 kcal/mol

Physical Properties
Molecular Weight: 399.535 g/mol	logS: -3.38787	SlogP: 2.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0485454	Sterimol/B1: 2.18874	Sterimol/B2: 3.24037	Sterimol/B3: 6.15564
Sterimol/B4: 7.65628	Sterimol/L: 20.7524

Surface and Volume Properties
Accessible surface: 759.146	Positive charged surface: 575.821	Negative charged surface: 183.325	Volume: 412.5
Hydrophobic surface: 651.202	Hydrophilic surface: 107.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02035350
IFLAB-ZINC04279155