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MMsINC code: MMs01432060

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

O1CCN(CC1)CCCN1C(=O)c2c(ccc(c2)C(OCc2ccc(cc2)C)=O)C1=O

InChI:

InChI=1/C24H26N2O5/c1-17-3-5-18(6-4-17)16-31-24(29)19-7-8-20-21(15-19)23(28)26(22(20)27)10-2-9-25-11-13-30-14-12-25/h3-8,15H,2,9-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3651 kcal/mol

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -4.94942	SlogP: 2.93672	Reactive groups: 0

Topological Properties
Globularity: 0.0340124	Sterimol/B1: 3.26182	Sterimol/B2: 3.56821	Sterimol/B3: 4.72825
Sterimol/B4: 6.23701	Sterimol/L: 24.1722

Surface and Volume Properties
Accessible surface: 752.603	Positive charged surface: 505.911	Negative charged surface: 246.691	Volume: 404.875
Hydrophobic surface: 617.543	Hydrophilic surface: 135.06

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

MMs01432061
ENAMINE-ZINC03421209