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MMsINC code: MMs02228801

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1c2c3c([nH]c2ccc1)cccc3

InChI:

InChI=1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1936 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.76627	SlogP: 2.0326	Reactive groups: 0

Topological Properties
Globularity: 0.0296366	Sterimol/B1: 2.28614	Sterimol/B2: 4.45583	Sterimol/B3: 5.44692
Sterimol/B4: 6.19983	Sterimol/L: 16.8767

Surface and Volume Properties
Accessible surface: 570.981	Positive charged surface: 377.847	Negative charged surface: 182.589	Volume: 308.375
Hydrophobic surface: 462.803	Hydrophilic surface: 108.178

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:

MMs02228800
NCID-ZINC01567835