MMsINC Database Search


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MMsINC code: MMs02860333

Type: Ionized
Formula: C₂₂H₃₃N₂O₂+

SMILES:

O=C([O-])C(CCC[NH+](C)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H32N2O2/c1-23(2)16-8-14-22(21(25)26,15-9-17-24(3)4)20-13-7-11-18-10-5-6-12-19(18)20/h5-7,10-13H,8-9,14-17H2,1-4H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5818 kcal/mol

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -3.85728	SlogP: -0.3231	Reactive groups: 0

Topological Properties
Globularity: 0.186661	Sterimol/B1: 3.43695	Sterimol/B2: 3.85847	Sterimol/B3: 6.47608
Sterimol/B4: 8.74911	Sterimol/L: 16.0435

Surface and Volume Properties
Accessible surface: 663.457	Positive charged surface: 504.362	Negative charged surface: 151.251	Volume: 392.25
Hydrophobic surface: 494.854	Hydrophilic surface: 168.603

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

search links for this molecule:

Parent related molecule:

MMs02860332
PUBCHEM-ZINC02033958