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MMsINC code: MMs02317074

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

O(C(=O)C(C1CCC=C1)c1ccccc1)CCC([NH+]1CCCC1)C

InChI:

InChI=1/C21H29NO2/c1-17(22-14-7-8-15-22)13-16-24-21(23)20(19-11-5-6-12-19)18-9-3-2-4-10-18/h2-5,9-11,17,19-20H,6-8,12-16H2,1H3/p+1/t17-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.735 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -3.77923	SlogP: 2.7369	Reactive groups: 0

Topological Properties
Globularity: 0.0782421	Sterimol/B1: 2.87481	Sterimol/B2: 3.50001	Sterimol/B3: 4.97197
Sterimol/B4: 8.61633	Sterimol/L: 17.3042

Surface and Volume Properties
Accessible surface: 649.413	Positive charged surface: 470.373	Negative charged surface: 179.04	Volume: 357.875
Hydrophobic surface: 558.714	Hydrophilic surface: 90.699

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

search links for this molecule:

Parent related molecule:

MMs02317073
NCID-ZINC01683441