MMsINC Database Search


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MMsINC code: MMs03836100

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H27N3O4/c1-5-6-13-24-23(27)21-15-20(19-12-11-18(29-3)14-22(19)30-4)25-26(21)16-7-9-17(28-2)10-8-16/h7-12,14-15H,5-6,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.078 kcal/mol

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -5.42836	SlogP: 4.095	Reactive groups: 0

Topological Properties
Globularity: 0.0247282	Sterimol/B1: 1.969	Sterimol/B2: 2.90834	Sterimol/B3: 3.25226
Sterimol/B4: 14.8034	Sterimol/L: 17.6913

Surface and Volume Properties
Accessible surface: 749.002	Positive charged surface: 556.88	Negative charged surface: 192.122	Volume: 403.875
Hydrophobic surface: 653.943	Hydrophilic surface: 95.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.