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MMsINC code: MMs02337744

Type: Ionized
Formula: C₁₉H₃₂NO₂+

SMILES:

O(C(=O)Cc1ccccc1)CC[NH2+]C(CC(C)C)CC(C)C

InChI:

InChI=1/C19H31NO2/c1-15(2)12-18(13-16(3)4)20-10-11-22-19(21)14-17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7755 kcal/mol

Physical Properties
Molecular Weight: 306.47 g/mol	logS: -4.68947	SlogP: 2.79647	Reactive groups: 1

Topological Properties
Globularity: 0.0672358	Sterimol/B1: 2.82683	Sterimol/B2: 3.2805	Sterimol/B3: 4.2545
Sterimol/B4: 7.31073	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 634.631	Positive charged surface: 456.546	Negative charged surface: 178.084	Volume: 347.5
Hydrophobic surface: 516.073	Hydrophilic surface: 118.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02337743
NCID-ZINC01710533