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MMsINC code: MMs00497327

Type: Ionized
Formula: C₂₀H₃₀NO₂+

SMILES:

O(C(=O)C)C1(CC[NH+](CC1C)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H29NO2/c1-16-15-21(19-11-7-4-8-12-19)14-13-20(16,23-17(2)22)18-9-5-3-6-10-18/h3,5-6,9-10,16,19H,4,7-8,11-15H2,1-2H3/p+1/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8099 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -3.87276	SlogP: 3.0139	Reactive groups: 0

Topological Properties
Globularity: 0.149832	Sterimol/B1: 2.25087	Sterimol/B2: 3.91807	Sterimol/B3: 6.14453
Sterimol/B4: 6.63566	Sterimol/L: 16.4665

Surface and Volume Properties
Accessible surface: 574.378	Positive charged surface: 411.974	Negative charged surface: 162.403	Volume: 341.625
Hydrophobic surface: 522.803	Hydrophilic surface: 51.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00497326
CHEMBLOCK-ZINC00098414