MMsINC Database Search


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MMsINC code: MMs03692230

Type: Ionized
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CC[NH+](C)C)c1ccccc1\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C18H20N2O2/c1-20(2)12-13-22-18-8-4-3-6-15(18)9-10-17(21)16-7-5-11-19-14-16/h3-11,14H,12-13H2,1-2H3/p+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0464 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -2.62925	SlogP: 1.501	Reactive groups: 1

Topological Properties
Globularity: 0.0451596	Sterimol/B1: 2.08377	Sterimol/B2: 3.27974	Sterimol/B3: 4.78555
Sterimol/B4: 9.05163	Sterimol/L: 15.6418

Surface and Volume Properties
Accessible surface: 580.635	Positive charged surface: 426.497	Negative charged surface: 154.137	Volume: 312.25
Hydrophobic surface: 483.359	Hydrophilic surface: 97.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03692229
PUBCHEM-ZINC06378926