MMsINC Database Search


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MMsINC code: MMs02387371

Type: Neutral
Formula: C₂₂H₃₄N₂O₄

SMILES:

O(CCCN1CCN(CC1)C(OCC)=O)c1ccc(cc1)C(=O)CCCCC

InChI:

InChI=1/C22H34N2O4/c1-3-5-6-8-21(25)19-9-11-20(12-10-19)28-18-7-13-23-14-16-24(17-15-23)22(26)27-4-2/h9-12H,3-8,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6339 kcal/mol

Physical Properties
Molecular Weight: 390.524 g/mol	logS: -4.21407	SlogP: 3.9926	Reactive groups: 0

Topological Properties
Globularity: 0.029854	Sterimol/B1: 2.15293	Sterimol/B2: 3.75917	Sterimol/B3: 5.08475
Sterimol/B4: 7.21399	Sterimol/L: 26.1543

Surface and Volume Properties
Accessible surface: 772.348	Positive charged surface: 592.26	Negative charged surface: 180.088	Volume: 406
Hydrophobic surface: 650.417	Hydrophilic surface: 121.931

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

MMs02387372
NCID-ZINC04429333