MMsINC Database Search


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MMsINC code: MMs01178093

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)Cc1c2c([nH]c1)cccc2)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7531 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.83809	SlogP: 4.57687	Reactive groups: 0

Topological Properties
Globularity: 0.106795	Sterimol/B1: 2.20972	Sterimol/B2: 2.99844	Sterimol/B3: 4.77587
Sterimol/B4: 12.6497	Sterimol/L: 15.8127

Surface and Volume Properties
Accessible surface: 668.837	Positive charged surface: 463.448	Negative charged surface: 201.949	Volume: 380.125
Hydrophobic surface: 555.309	Hydrophilic surface: 113.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.