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MMsINC code: MMs03451868

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O1CC[NH+](CC1)Cc1cc(NC\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C20H24N2O/c1-2-6-18(7-3-1)9-5-11-21-20-10-4-8-19(16-20)17-22-12-14-23-15-13-22/h1-10,16,21H,11-15,17H2/p+1/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8989 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.5936	SlogP: 2.4934	Reactive groups: 0

Topological Properties
Globularity: 0.0580381	Sterimol/B1: 2.79758	Sterimol/B2: 3.34196	Sterimol/B3: 4.15811
Sterimol/B4: 7.56745	Sterimol/L: 18.5956

Surface and Volume Properties
Accessible surface: 623.163	Positive charged surface: 444.206	Negative charged surface: 178.957	Volume: 334
Hydrophobic surface: 560.848	Hydrophilic surface: 62.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03451867
PUBCHEM-ZINC05934020