MMsINC Database Search


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MMsINC code: MMs03688740

Type: Ionized
Formula: C₂₂H₂₆NO+

SMILES:

O(C)c1ccc2c(cccc2)c1C[NH+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C22H25NO/c1-17(2)23(15-18-9-5-4-6-10-18)16-21-20-12-8-7-11-19(20)13-14-22(21)24-3/h4-14,17H,15-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7885 kcal/mol

Physical Properties
Molecular Weight: 320.456 g/mol	logS: -5.58252	SlogP: 4.3747	Reactive groups: 0

Topological Properties
Globularity: 0.11427	Sterimol/B1: 2.34976	Sterimol/B2: 4.81278	Sterimol/B3: 5.56706
Sterimol/B4: 7.56259	Sterimol/L: 14.4019

Surface and Volume Properties
Accessible surface: 585.023	Positive charged surface: 379.672	Negative charged surface: 196.681	Volume: 352.125
Hydrophobic surface: 546.07	Hydrophilic surface: 38.953

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

MMs03688739
PUBCHEM-ZINC06364661