MMsINC Database Search


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MMsINC code: MMs02842580

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC([NH+](C)C(C1)C)C

InChI:

InChI=1/C22H27NO2/c1-16-14-20(15-17(2)23(16)3)25-22(24)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4838 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.55084	SlogP: 2.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0988725	Sterimol/B1: 3.40618	Sterimol/B2: 4.3485	Sterimol/B3: 4.37052
Sterimol/B4: 7.30558	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 635.12	Positive charged surface: 428.609	Negative charged surface: 206.512	Volume: 363.25
Hydrophobic surface: 557.014	Hydrophilic surface: 78.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02842579
PUBCHEM-ZINC02000246