MMsINC Database Search


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MMsINC code: MMs01178259

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C(=O)c1ccccc1C(=O)N(Cc1n(c2c(c1)cccc2)C)CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2158 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.95568	SlogP: 5.033	Reactive groups: 0

Topological Properties
Globularity: 0.184432	Sterimol/B1: 2.4644	Sterimol/B2: 3.40207	Sterimol/B3: 6.57986
Sterimol/B4: 9.34223	Sterimol/L: 16.3975

Surface and Volume Properties
Accessible surface: 656.959	Positive charged surface: 443.444	Negative charged surface: 208.646	Volume: 384.5
Hydrophobic surface: 586.426	Hydrophilic surface: 70.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.