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MMsINC code: MMs00462566

Type: Ionized
Formula: C₂₀H₃₀NO₂+

SMILES:

O(CC1C2[NH+](CCC1)CCCC2)C(=O)CC(C)c1ccccc1

InChI:

InChI=1/C20H29NO2/c1-16(17-8-3-2-4-9-17)14-20(22)23-15-18-10-7-13-21-12-6-5-11-19(18)21/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3/p+1/t16-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7954 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -3.48158	SlogP: 2.5708	Reactive groups: 1

Topological Properties
Globularity: 0.0636146	Sterimol/B1: 2.03737	Sterimol/B2: 3.6701	Sterimol/B3: 3.87615
Sterimol/B4: 7.40836	Sterimol/L: 18.2266

Surface and Volume Properties
Accessible surface: 612.647	Positive charged surface: 456.937	Negative charged surface: 155.709	Volume: 341.25
Hydrophobic surface: 547.67	Hydrophilic surface: 64.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00462565
AURORAFEINCHEMIE-ZINC04028056