MMsINC Database Search


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MMsINC code: MMs01969446

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)CCCN1CCCC1=O)c2C

InChI:

InChI=1/C23H24N2O4/c1-15-21-16(12-19-17-6-2-3-7-18(17)23(27)29-22(15)19)13-24(14-28-21)9-5-11-25-10-4-8-20(25)26/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2213 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.12908	SlogP: 3.62542	Reactive groups: 0

Topological Properties
Globularity: 0.0327975	Sterimol/B1: 1.969	Sterimol/B2: 3.27507	Sterimol/B3: 4.23897
Sterimol/B4: 8.29059	Sterimol/L: 20.2347

Surface and Volume Properties
Accessible surface: 662.101	Positive charged surface: 444.493	Negative charged surface: 207.756	Volume: 373
Hydrophobic surface: 544.454	Hydrophilic surface: 117.647

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: no related molecules available.