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MMsINC code: MMs02113148

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CC(O)c2ccccc2)ccc1

InChI:

InChI=1/C19H24N2O2/c1-23-18-9-5-8-17(14-18)21-12-10-20(11-13-21)15-19(22)16-6-3-2-4-7-16/h2-9,14,19,22H,10-13,15H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.141 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -2.95037	SlogP: 1.2292	Reactive groups: 0

Topological Properties
Globularity: 0.0487018	Sterimol/B1: 2.53978	Sterimol/B2: 2.90115	Sterimol/B3: 4.6326
Sterimol/B4: 6.20348	Sterimol/L: 19.0437

Surface and Volume Properties
Accessible surface: 596.415	Positive charged surface: 443.099	Negative charged surface: 153.315	Volume: 328.25
Hydrophobic surface: 525.134	Hydrophilic surface: 71.281

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:

MMs02113147
KEYORGANICS-ZINC03128652