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MMsINC code: MMs01713001

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CCCNC(=O)C[NH+](C(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C20H26N2O2/c1-22(16-19(23)21-14-9-15-24-2)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,20H,9,14-16H2,1-2H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9569 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.51682	SlogP: 1.5389	Reactive groups: 0

Topological Properties
Globularity: 0.118033	Sterimol/B1: 2.23562	Sterimol/B2: 2.44902	Sterimol/B3: 6.02172
Sterimol/B4: 8.48905	Sterimol/L: 17.874

Surface and Volume Properties
Accessible surface: 638.048	Positive charged surface: 476.693	Negative charged surface: 161.355	Volume: 352.625
Hydrophobic surface: 571.296	Hydrophilic surface: 66.752

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

search links for this molecule:

Parent related molecule:

MMs01713000
ENAMINE-ZINC06934757