MMsINC Database Search


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MMsINC code: MMs00219458

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C23H30N2O4/c1-4-27-20-15-17(16-21(28-5-2)22(20)29-6-3)23(26)24-18-9-11-19(12-10-18)25-13-7-8-14-25/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.095 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -4.96743	SlogP: 4.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0229078	Sterimol/B1: 2.48665	Sterimol/B2: 3.2135	Sterimol/B3: 3.52196
Sterimol/B4: 11.6925	Sterimol/L: 20.3006

Surface and Volume Properties
Accessible surface: 737.799	Positive charged surface: 537.97	Negative charged surface: 199.829	Volume: 400.625
Hydrophobic surface: 604.253	Hydrophilic surface: 133.546

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.