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MMsINC code: MMs02817799

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C)c1cc2CCc3c(n(c4c3cc(OC)cc4)CC[NH+](C)C)-c2cc1

InChI:

InChI=1/C22H26N2O2/c1-23(2)11-12-24-21-10-7-17(26-4)14-20(21)19-8-5-15-13-16(25-3)6-9-18(15)22(19)24/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6741 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.47058	SlogP: 2.83494	Reactive groups: 0

Topological Properties
Globularity: 0.0465201	Sterimol/B1: 2.40946	Sterimol/B2: 2.52216	Sterimol/B3: 4.36769
Sterimol/B4: 10.5369	Sterimol/L: 18.2896

Surface and Volume Properties
Accessible surface: 637.398	Positive charged surface: 509.038	Negative charged surface: 122.354	Volume: 367.625
Hydrophobic surface: 561.544	Hydrophilic surface: 75.854

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

MMs02817798
PUBCHEM-ZINC01651453