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MMsINC code: MMs03101922

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH+]1CCCC1)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3/p+1/t19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2792 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -4.43276	SlogP: 3.31397	Reactive groups: 0

Topological Properties
Globularity: 0.179307	Sterimol/B1: 2.51481	Sterimol/B2: 3.28908	Sterimol/B3: 6.1569
Sterimol/B4: 8.08176	Sterimol/L: 16.1913

Surface and Volume Properties
Accessible surface: 614.156	Positive charged surface: 422.755	Negative charged surface: 191.4	Volume: 381.375
Hydrophobic surface: 563.911	Hydrophilic surface: 50.245

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:

MMs03101921
PUBCHEM-ZINC04214232