MMsINC Database Search


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MMsINC code: MMs00957322

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

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

InChI:

InChI=1/C23H30N2O3/c1-5-6-7-12-28-23(27)22-15(2)21-19(24-22)13-17(14-20(21)26)16-8-10-18(11-9-16)25(3)4/h8-11,17,24H,5-7,12-14H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1951 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -4.2376	SlogP: 4.64879	Reactive groups: 0

Topological Properties
Globularity: 0.0301323	Sterimol/B1: 2.50934	Sterimol/B2: 3.69039	Sterimol/B3: 3.8558
Sterimol/B4: 8.7989	Sterimol/L: 22.0105

Surface and Volume Properties
Accessible surface: 722.521	Positive charged surface: 535.106	Negative charged surface: 187.415	Volume: 392.375
Hydrophobic surface: 595.273	Hydrophilic surface: 127.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.