MMsINC Database Search


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MMsINC code: MMs02222492

Type: Neutral
Formula: C₂₄H₂₆N₂O₂+2

SMILES:

O=C(C[n+]1cc(ccc1)C)c1ccc(cc1)CCC(=O)C[n+]1cc(ccc1)C

InChI:

InChI=1/C24H26N2O2/c1-19-5-3-13-25(15-19)17-23(27)12-9-21-7-10-22(11-8-21)24(28)18-26-14-4-6-20(2)16-26/h3-8,10-11,13-16H,9,12,17-18H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.662 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -3.07067	SlogP: 3.49601	Reactive groups: 1

Topological Properties
Globularity: 0.0399295	Sterimol/B1: 2.19864	Sterimol/B2: 3.78616	Sterimol/B3: 4.74841
Sterimol/B4: 6.26793	Sterimol/L: 22.7015

Surface and Volume Properties
Accessible surface: 715.011	Positive charged surface: 481.776	Negative charged surface: 233.235	Volume: 389.25
Hydrophobic surface: 609.917	Hydrophilic surface: 105.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.