MMsINC Database Search


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MMsINC code: MMs02201154

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OCCCCC)cc1)c1cc(ccc1)C

InChI:

InChI=1/C21H26N2O3/c1-3-4-5-13-25-19-11-9-18(10-12-19)15-22-23-21(24)16-26-20-8-6-7-17(2)14-20/h6-12,14-15H,3-5,13,16H2,1-2H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9863 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.69869	SlogP: 4.09312	Reactive groups: 0

Topological Properties
Globularity: 0.00456322	Sterimol/B1: 2.37485	Sterimol/B2: 2.43004	Sterimol/B3: 2.51171
Sterimol/B4: 8.51163	Sterimol/L: 24.4813

Surface and Volume Properties
Accessible surface: 721.864	Positive charged surface: 477.761	Negative charged surface: 244.102	Volume: 367
Hydrophobic surface: 602	Hydrophilic surface: 119.864

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.