MMsINC Database Search


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MMsINC code: MMs01239576

Type: Neutral
Formula: C₂₃H₂₈N₂O₅

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C23H28N2O5/c26-20(24-16-7-3-1-4-8-16)14-30-23(29)15-11-12-18-19(13-15)22(28)25(21(18)27)17-9-5-2-6-10-17/h11-13,16-17H,1-10,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.617 kcal/mol

Physical Properties
Molecular Weight: 412.486 g/mol	logS: -5.43131	SlogP: 3.221	Reactive groups: 0

Topological Properties
Globularity: 0.0212653	Sterimol/B1: 3.35037	Sterimol/B2: 3.37823	Sterimol/B3: 3.90029
Sterimol/B4: 4.88572	Sterimol/L: 23.5335

Surface and Volume Properties
Accessible surface: 711	Positive charged surface: 494.824	Negative charged surface: 216.176	Volume: 393.625
Hydrophobic surface: 563.376	Hydrophilic surface: 147.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.