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MMsINC code: MMs00973699

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C21H25N3O2/c1-26-21-5-3-2-4-19(21)24-12-10-23(11-13-24)15-20(25)17-7-6-16-8-9-22-18(16)14-17/h2-9,14,20,22,25H,10-13,15H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.243 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -3.24027	SlogP: 1.7105	Reactive groups: 0

Topological Properties
Globularity: 0.0382855	Sterimol/B1: 2.14694	Sterimol/B2: 2.72059	Sterimol/B3: 4.17347
Sterimol/B4: 7.27072	Sterimol/L: 19.8584

Surface and Volume Properties
Accessible surface: 639.912	Positive charged surface: 460.131	Negative charged surface: 174.849	Volume: 359
Hydrophobic surface: 523.347	Hydrophilic surface: 116.565

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

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:

MMs00973698
CHEMDIV-ZINC04959160