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MMsINC code: MMs02900692

Type: Ionized
Formula: C₁₅H₂₃N₂O₃+

SMILES:

O(C)c1cccc(O)c1C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C15H22N2O3/c1-3-17-9-5-6-11(17)10-16-15(19)14-12(18)7-4-8-13(14)20-2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,16,19)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8623 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -1.97253	SlogP: 0.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0498442	Sterimol/B1: 2.77197	Sterimol/B2: 3.26755	Sterimol/B3: 3.91311
Sterimol/B4: 6.98802	Sterimol/L: 14.8847

Surface and Volume Properties
Accessible surface: 539.74	Positive charged surface: 428.718	Negative charged surface: 111.022	Volume: 284.375
Hydrophobic surface: 437.127	Hydrophilic surface: 102.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02900691
PUBCHEM-ZINC02558025