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MMsINC code: MMs03065892

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1cccc(OC)c1-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2O2/c1-14-10-11-17-16(13-14)15(7-4-5-12-22)21(23-17)20-18(24-2)8-6-9-19(20)25-3/h6,8-11,13,23H,4-5,7,12,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6898 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.75018	SlogP: 3.72509	Reactive groups: 0

Topological Properties
Globularity: 0.360797	Sterimol/B1: 5.19234	Sterimol/B2: 5.72855	Sterimol/B3: 5.95298
Sterimol/B4: 7.56633	Sterimol/L: 15.019

Surface and Volume Properties
Accessible surface: 662.852	Positive charged surface: 521.056	Negative charged surface: 137.304	Volume: 356.5
Hydrophobic surface: 562.675	Hydrophilic surface: 100.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03065891
PUBCHEM-ZINC03739612