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MMsINC code: MMs01066145

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C24H27N3O3/c1-3-26-13-15-27(16-14-26)24(28)20-11-9-19(10-12-20)23-25-22(18(2)30-23)17-29-21-7-5-4-6-8-21/h4-12H,3,13-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.294 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -5.58374	SlogP: 4.27312	Reactive groups: 0

Topological Properties
Globularity: 0.034133	Sterimol/B1: 3.00905	Sterimol/B2: 3.51306	Sterimol/B3: 3.86224
Sterimol/B4: 7.97011	Sterimol/L: 21.3954

Surface and Volume Properties
Accessible surface: 731.631	Positive charged surface: 486.118	Negative charged surface: 245.513	Volume: 398.5
Hydrophobic surface: 637.346	Hydrophilic surface: 94.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01066146
CHEMDIV-ZINC06941029