MMsINC Database Search


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MMsINC code: MMs00564528

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O=C1CC(Cc2[nH]c(C(OCCOC(C)C)=O)c(c12)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H30N2O4/c1-14(2)28-10-11-29-23(27)22-15(3)21-19(24-22)12-17(13-20(21)26)16-6-8-18(9-7-16)25(4)5/h6-9,14,17,24H,10-13H2,1-5H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.273 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -3.47524	SlogP: 3.88359	Reactive groups: 0

Topological Properties
Globularity: 0.045942	Sterimol/B1: 2.03168	Sterimol/B2: 3.0266	Sterimol/B3: 4.21529
Sterimol/B4: 10.468	Sterimol/L: 19.3655

Surface and Volume Properties
Accessible surface: 732.129	Positive charged surface: 541.548	Negative charged surface: 190.582	Volume: 400.5
Hydrophobic surface: 588.482	Hydrophilic surface: 143.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.