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MMsINC code: MMs03335410

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O(C(=O)CC(CCC)CC[NH3+])c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C16H22N2O2/c1-2-3-12(6-8-17)10-16(19)20-14-4-5-15-13(11-14)7-9-18-15/h4-5,7,9,11-12,18H,2-3,6,8,10,17H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2649 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.51903	SlogP: 2.5117	Reactive groups: 0

Topological Properties
Globularity: 0.0467168	Sterimol/B1: 2.49325	Sterimol/B2: 3.16158	Sterimol/B3: 3.3281
Sterimol/B4: 8.09844	Sterimol/L: 16.7123

Surface and Volume Properties
Accessible surface: 572.767	Positive charged surface: 403.086	Negative charged surface: 164.799	Volume: 291.25
Hydrophobic surface: 385.361	Hydrophilic surface: 187.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03335409
PUBCHEM-ZINC05649329