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MMsINC code: MMs01968398

Type: Neutral
Formula: C₂₄H₂₇N₃O₄

SMILES:

O1c2c(cccc2)C(=O)C(c2ccc(cc2)C)=C1NC(=O)CN1CCN(CC1)CCO

InChI:

InChI=1/C24H27N3O4/c1-17-6-8-18(9-7-17)22-23(30)19-4-2-3-5-20(19)31-24(22)25-21(29)16-27-12-10-26(11-13-27)14-15-28/h2-9,28H,10-16H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.651 kcal/mol

Physical Properties
Molecular Weight: 421.497 g/mol	logS: -5.00261	SlogP: 1.66502	Reactive groups: 1

Topological Properties
Globularity: 0.0385477	Sterimol/B1: 2.0613	Sterimol/B2: 3.27942	Sterimol/B3: 3.59263
Sterimol/B4: 13.0637	Sterimol/L: 17.5466

Surface and Volume Properties
Accessible surface: 722.47	Positive charged surface: 515.44	Negative charged surface: 207.03	Volume: 405.625
Hydrophobic surface: 615.18	Hydrophilic surface: 107.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01968399
IBS-ZINC06757270