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MMsINC code: MMs01178184

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

o1c2c(cc1CN(C(=O)CC[NH+]1CCCCC1)C1CCCCC1)cccc2

InChI:

InChI=1/C23H32N2O2/c26-23(13-16-24-14-7-2-8-15-24)25(20-10-3-1-4-11-20)18-21-17-19-9-5-6-12-22(19)27-21/h5-6,9,12,17,20H,1-4,7-8,10-11,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.09 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -5.00398	SlogP: 3.8194	Reactive groups: 0

Topological Properties
Globularity: 0.095761	Sterimol/B1: 2.44184	Sterimol/B2: 2.8167	Sterimol/B3: 5.32974
Sterimol/B4: 10.5982	Sterimol/L: 17.3351

Surface and Volume Properties
Accessible surface: 679.549	Positive charged surface: 511.489	Negative charged surface: 162.476	Volume: 392.875
Hydrophobic surface: 628.42	Hydrophilic surface: 51.129

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:

MMs01178183
COMGENEX-ZINC06675843