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MMsINC code: MMs02113150

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.142 kcal/mol

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

Topological Properties
Globularity: 0.0487776	Sterimol/B1: 2.53973	Sterimol/B2: 2.90144	Sterimol/B3: 4.63435
Sterimol/B4: 6.20398	Sterimol/L: 19.0442

Surface and Volume Properties
Accessible surface: 598.786	Positive charged surface: 443.347	Negative charged surface: 155.439	Volume: 328.75
Hydrophobic surface: 527.065	Hydrophilic surface: 71.721

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:

MMs02113149
KEYORGANICS-ZINC03128653