MMsINC Database Search


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MMsINC code: MMs03370015

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

Oc1c(cc(cc1CO)C)CN1CCCN(Cc2cc(cc(CO)c2O)C)C1=O

InChI:

InChI=1/C22H28N2O5/c1-14-6-16(20(27)18(8-14)12-25)10-23-4-3-5-24(22(23)29)11-17-7-15(2)9-19(13-26)21(17)28/h6-9,25-28H,3-5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4876 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -3.04474	SlogP: 3.59274	Reactive groups: 0

Topological Properties
Globularity: 0.112592	Sterimol/B1: 3.18122	Sterimol/B2: 4.35587	Sterimol/B3: 5.22034
Sterimol/B4: 6.12128	Sterimol/L: 17.8529

Surface and Volume Properties
Accessible surface: 679.969	Positive charged surface: 520.282	Negative charged surface: 159.687	Volume: 384.625
Hydrophobic surface: 503.701	Hydrophilic surface: 176.268

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.