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MMsINC code: MMs01264917

Type: Ionized
Formula: C₂₃H₃₅N₂O₂+

SMILES:

O(CC(=O)NCC1([NH+]2CCCCC2)CCCCC1)c1cc2CCCc2cc1

InChI:

InChI=1/C23H34N2O2/c26-22(17-27-21-11-10-19-8-7-9-20(19)16-21)24-18-23(12-3-1-4-13-23)25-14-5-2-6-15-25/h10-11,16H,1-9,12-15,17-18H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5739 kcal/mol

Physical Properties
Molecular Weight: 371.545 g/mol	logS: -5.06764	SlogP: 2.44194	Reactive groups: 0

Topological Properties
Globularity: 0.0593298	Sterimol/B1: 3.6125	Sterimol/B2: 3.6807	Sterimol/B3: 3.81027
Sterimol/B4: 8.15732	Sterimol/L: 17.9015

Surface and Volume Properties
Accessible surface: 663.632	Positive charged surface: 528.919	Negative charged surface: 134.713	Volume: 391.875
Hydrophobic surface: 634.597	Hydrophilic surface: 29.035

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:

MMs01264916
ENAMINE-ZINC02634958