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MMsINC code: MMs00994252

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

o1c2c(c(C(=O)Nc3ccc(cc3)C)c1C)c(CN1CCN(CC1)C)c(O)cc2

InChI:

InChI=1/C23H27N3O3/c1-15-4-6-17(7-5-15)24-23(28)21-16(2)29-20-9-8-19(27)18(22(20)21)14-26-12-10-25(3)11-13-26/h4-9,27H,10-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.087 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.14374	SlogP: 4.02134	Reactive groups: 0

Topological Properties
Globularity: 0.184395	Sterimol/B1: 3.64547	Sterimol/B2: 4.89021	Sterimol/B3: 6.02032
Sterimol/B4: 7.67471	Sterimol/L: 15.5726

Surface and Volume Properties
Accessible surface: 658.99	Positive charged surface: 461.858	Negative charged surface: 193.195	Volume: 387.75
Hydrophobic surface: 584.723	Hydrophilic surface: 74.267

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

MMs00994253
CHEMDIV-ZINC05182693