MMsINC Database Search


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MMsINC code: MMs03185734

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(Oc1n(nc(c1)C(C)C)-c1ccccc1)=O

InChI:

InChI=1/C23H26N2O3/c1-4-5-15-27-20-13-11-18(12-14-20)23(26)28-22-16-21(17(2)3)24-25(22)19-9-7-6-8-10-19/h6-14,16-17H,4-5,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.03 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.77562	SlogP: 5.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0233795	Sterimol/B1: 3.20082	Sterimol/B2: 3.58298	Sterimol/B3: 5.31806
Sterimol/B4: 7.36426	Sterimol/L: 20.2962

Surface and Volume Properties
Accessible surface: 719.497	Positive charged surface: 448.949	Negative charged surface: 270.548	Volume: 384
Hydrophobic surface: 611.697	Hydrophilic surface: 107.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.