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MMsINC code: MMs01312920

Type: Tautomer
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CN(CC)C2CCCCC2)cc1)C

InChI:

InChI=1/C18H26N2O3/c1-3-20(16-7-5-4-6-8-16)13-17(21)19-15-11-9-14(10-12-15)18(22)23-2/h9-12,16H,3-8,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6019 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.66494	SlogP: 3.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0618673	Sterimol/B1: 2.20305	Sterimol/B2: 2.80787	Sterimol/B3: 4.74455
Sterimol/B4: 6.93111	Sterimol/L: 18.707

Surface and Volume Properties
Accessible surface: 605.495	Positive charged surface: 446.312	Negative charged surface: 159.183	Volume: 323.625
Hydrophobic surface: 507.895	Hydrophilic surface: 97.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01312919
ENAMINE-ZINC03220223