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MMsINC code: MMs02686853

Type: Ionized
Formula: C₂₁H₃₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H32N2O2/c1-25-20-10-8-17(9-11-20)16-23-14-12-18(13-15-23)21(24)22-19-6-4-2-3-5-7-19/h8-11,18-19H,2-7,12-16H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5006 kcal/mol

Physical Properties
Molecular Weight: 345.507 g/mol	logS: -3.75011	SlogP: 2.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0572587	Sterimol/B1: 2.28	Sterimol/B2: 3.36962	Sterimol/B3: 4.50719
Sterimol/B4: 8.13755	Sterimol/L: 19.2129

Surface and Volume Properties
Accessible surface: 664.871	Positive charged surface: 532.259	Negative charged surface: 132.613	Volume: 370.875
Hydrophobic surface: 601.404	Hydrophilic surface: 63.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02686852
PUBCHEM-ZINC00455482