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MMsINC code: MMs03085790

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(C(=O)N1CCC2(CCC[NH+](C2)Cc2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C23H28N2O2/c26-22(27-21-10-5-2-6-11-21)25-16-13-23(14-17-25)12-7-15-24(19-23)18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7521 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.16332	SlogP: 3.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0699126	Sterimol/B1: 2.84205	Sterimol/B2: 3.16079	Sterimol/B3: 4.52548
Sterimol/B4: 7.73621	Sterimol/L: 20.0564

Surface and Volume Properties
Accessible surface: 663.238	Positive charged surface: 451.445	Negative charged surface: 211.792	Volume: 382.125
Hydrophobic surface: 620.95	Hydrophilic surface: 42.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03085789
PUBCHEM-ZINC03956316