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MMsINC code: MMs01368352

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(C)c1ccccc1C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-20(2)16(14-9-5-4-6-10-14)13-19-18(21)15-11-7-8-12-17(15)22-3/h4-12,16H,13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2566 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.22279	SlogP: 1.4063	Reactive groups: 0

Topological Properties
Globularity: 0.0868567	Sterimol/B1: 2.52262	Sterimol/B2: 2.54299	Sterimol/B3: 4.83471
Sterimol/B4: 7.66852	Sterimol/L: 16.4087

Surface and Volume Properties
Accessible surface: 566.673	Positive charged surface: 419.785	Negative charged surface: 146.888	Volume: 315.625
Hydrophobic surface: 510.405	Hydrophilic surface: 56.268

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

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Parent related molecule:

MMs01368351
ENAMINE-ZINC03318110