MMsINC Database Search


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MMsINC code: MMs01383608

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O1CCN(CC1)c1cc(OCC)c(NC(=O)c2cc(cc(c2)C)C)cc1OCC

InChI:

InChI=1/C23H30N2O4/c1-5-28-21-15-20(25-7-9-27-10-8-25)22(29-6-2)14-19(21)24-23(26)18-12-16(3)11-17(4)13-18/h11-15H,5-10H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.574 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -5.27678	SlogP: 4.18974	Reactive groups: 0

Topological Properties
Globularity: 0.0469059	Sterimol/B1: 2.3059	Sterimol/B2: 3.07265	Sterimol/B3: 4.14475
Sterimol/B4: 12.1763	Sterimol/L: 17.8061

Surface and Volume Properties
Accessible surface: 735.127	Positive charged surface: 547.608	Negative charged surface: 187.518	Volume: 400
Hydrophobic surface: 630.205	Hydrophilic surface: 104.922

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.