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MMsINC code: MMs00082972

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)C1CCCCC1

InChI:

InChI=1/C19H30N2O2/c22-18(16-23-19-9-5-2-6-10-19)15-20-11-13-21(14-12-20)17-7-3-1-4-8-17/h1,3-4,7-8,18-19,22H,2,5-6,9-16H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8614 kcal/mol

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -2.74587	SlogP: 1.1017	Reactive groups: 0

Topological Properties
Globularity: 0.0391711	Sterimol/B1: 3.29313	Sterimol/B2: 3.54385	Sterimol/B3: 3.78218
Sterimol/B4: 4.22735	Sterimol/L: 20.9123

Surface and Volume Properties
Accessible surface: 632.294	Positive charged surface: 499.827	Negative charged surface: 132.467	Volume: 342.5
Hydrophobic surface: 571.117	Hydrophilic surface: 61.177

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:

MMs00082971
ASINEX-ZINC00151997