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MMsINC code: MMs02248615

Type: Ionized
Formula: C₁₇H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)CC([NH3+])C(=O)NCc1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-21-15-9-7-13(8-10-15)11-16(18)17(20)19-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.863 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -3.07773	SlogP: 1.43097	Reactive groups: 0

Topological Properties
Globularity: 0.0615981	Sterimol/B1: 3.17446	Sterimol/B2: 3.55491	Sterimol/B3: 3.69209
Sterimol/B4: 5.92174	Sterimol/L: 17.8566

Surface and Volume Properties
Accessible surface: 579.055	Positive charged surface: 397.538	Negative charged surface: 181.517	Volume: 297.625
Hydrophobic surface: 469.905	Hydrophilic surface: 109.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02248614
NCID-ZINC01594230