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MMsINC code: MMs00794898

Type: Ionized
Formula: C₂₄H₃₂NO₂+

SMILES:

O(CCCC[NH+]1CCC(CC1)Cc1ccccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C24H31NO2/c1-20(26)23-10-7-11-24(19-23)27-17-6-5-14-25-15-12-22(13-16-25)18-21-8-3-2-4-9-21/h2-4,7-11,19,22H,5-6,12-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8866 kcal/mol

Physical Properties
Molecular Weight: 366.525 g/mol	logS: -4.7961	SlogP: 3.58577	Reactive groups: 0

Topological Properties
Globularity: 0.027232	Sterimol/B1: 3.48012	Sterimol/B2: 4.01512	Sterimol/B3: 4.89866
Sterimol/B4: 5.12384	Sterimol/L: 23.1622

Surface and Volume Properties
Accessible surface: 723.447	Positive charged surface: 505.034	Negative charged surface: 218.412	Volume: 397.25
Hydrophobic surface: 655.053	Hydrophilic surface: 68.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00794897
CHEMBRIDGE-ZINC04832162