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MMsINC code: MMs01002117

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O=C(NC1CCCCC1)C([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H28N2O/c22-19(20-17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)21-14-8-3-9-15-21/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,22)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2339 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.6298	SlogP: 2.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0872558	Sterimol/B1: 2.53324	Sterimol/B2: 3.58722	Sterimol/B3: 4.00117
Sterimol/B4: 10.021	Sterimol/L: 15.1466

Surface and Volume Properties
Accessible surface: 590.043	Positive charged surface: 451.194	Negative charged surface: 138.848	Volume: 327.625
Hydrophobic surface: 553.697	Hydrophilic surface: 36.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01002116
CHEMDIV-ZINC06725037