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MMsINC code: MMs03066038

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c2c(cccc2C)c1CCCC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8811 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.43673	SlogP: 3.72509	Reactive groups: 0

Topological Properties
Globularity: 0.144225	Sterimol/B1: 2.45696	Sterimol/B2: 2.78177	Sterimol/B3: 5.51062
Sterimol/B4: 10.9502	Sterimol/L: 14.7701

Surface and Volume Properties
Accessible surface: 640.635	Positive charged surface: 494.956	Negative charged surface: 141.523	Volume: 357.25
Hydrophobic surface: 537.383	Hydrophilic surface: 103.252

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

search links for this molecule:

Parent related molecule:

MMs03066037
PUBCHEM-ZINC03739811