MMsINC Database Search


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MMsINC code: MMs01880496

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)CCc1c3c([nH]c1)cccc3)C2C

InChI:

InChI=1/C23H26N2O3/c1-15-19-13-22(28-3)21(27-2)12-16(19)10-11-25(15)23(26)9-8-17-14-24-20-7-5-4-6-18(17)20/h4-7,12-15,24H,8-11H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6243 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.03805	SlogP: 4.35904	Reactive groups: 0

Topological Properties
Globularity: 0.065365	Sterimol/B1: 2.16699	Sterimol/B2: 2.52921	Sterimol/B3: 5.46886
Sterimol/B4: 7.74125	Sterimol/L: 18.9356

Surface and Volume Properties
Accessible surface: 665.312	Positive charged surface: 474.966	Negative charged surface: 185.952	Volume: 377.875
Hydrophobic surface: 554.476	Hydrophilic surface: 110.836

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.