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MMsINC code: MMs00801155

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)n1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C24H27N3O3/c1-17-18(2)27(21-6-4-3-5-20(17)21)24(28)15-26-11-9-25(10-12-26)14-19-7-8-22-23(13-19)30-16-29-22/h3-8,13H,9-12,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.125 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -4.09758	SlogP: 3.71124	Reactive groups: 0

Topological Properties
Globularity: 0.0648732	Sterimol/B1: 2.70824	Sterimol/B2: 3.91257	Sterimol/B3: 3.99811
Sterimol/B4: 7.50079	Sterimol/L: 18.7335

Surface and Volume Properties
Accessible surface: 688.578	Positive charged surface: 472.174	Negative charged surface: 210.598	Volume: 394.75
Hydrophobic surface: 599.194	Hydrophilic surface: 89.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00801156
CHEMBRIDGE-ZINC04844821