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MMsINC code: MMs02546997

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N(C(C(C)(C)C)C[NH+]1CCCC1)C

InChI:

InChI=1/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.571 kcal/mol

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -2.86024	SlogP: 2.6148	Reactive groups: 0

Topological Properties
Globularity: 0.124329	Sterimol/B1: 2.85353	Sterimol/B2: 3.49449	Sterimol/B3: 4.56696
Sterimol/B4: 8.63046	Sterimol/L: 15.1854

Surface and Volume Properties
Accessible surface: 605.771	Positive charged surface: 441.028	Negative charged surface: 164.744	Volume: 348.75
Hydrophobic surface: 526.285	Hydrophilic surface: 79.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02546996
OAKWOOD-ZINC02580986