MMsINC Database Search


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MMsINC code: MMs00258996

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O1CCN(CC1)C(C(=O)c1ccc(OCCCCC)cc1)c1ccccc1

InChI:

InChI=1/C23H29NO3/c1-2-3-7-16-27-21-12-10-20(11-13-21)23(25)22(19-8-5-4-6-9-19)24-14-17-26-18-15-24/h4-6,8-13,22H,2-3,7,14-18H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.555 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.25686	SlogP: 4.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0663722	Sterimol/B1: 2.47576	Sterimol/B2: 5.67602	Sterimol/B3: 5.73747
Sterimol/B4: 5.83267	Sterimol/L: 19.6404

Surface and Volume Properties
Accessible surface: 680.204	Positive charged surface: 484.252	Negative charged surface: 195.953	Volume: 380.25
Hydrophobic surface: 619.808	Hydrophilic surface: 60.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.