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MMsINC code: MMs01708148

Type: Neutral
Formula: C₂₃H₃₅N₂O₃+

SMILES:

O(CC(=O)NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C23H34N2O3/c1-2-21(26)19-9-11-20(12-10-19)28-17-22(27)24-18-23(13-5-3-6-14-23)25-15-7-4-8-16-25/h9-12H,2-8,13-18H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5424 kcal/mol

Physical Properties
Molecular Weight: 387.544 g/mol	logS: -4.22066	SlogP: 2.546	Reactive groups: 0

Topological Properties
Globularity: 0.0495906	Sterimol/B1: 3.34959	Sterimol/B2: 4.02859	Sterimol/B3: 5.52369
Sterimol/B4: 6.56535	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 685.623	Positive charged surface: 522.07	Negative charged surface: 163.553	Volume: 407.25
Hydrophobic surface: 601.621	Hydrophilic surface: 84.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01708149
ENAMINE-ZINC06876362