MMsINC Database Search


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MMsINC code: MMs03210571

Type: Neutral
Formula: C₂₂H₂₇N₂O+

SMILES:

OCCN(C)c1ccc(cc1)\C=C\C1=[N+](c2c(cccc2)C1(C)C)C

InChI:

InChI=1/C22H27N2O/c1-22(2)19-7-5-6-8-20(19)24(4)21(22)14-11-17-9-12-18(13-10-17)23(3)15-16-25/h5-14,25H,15-16H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.788 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.29614	SlogP: 3.8345	Reactive groups: 0

Topological Properties
Globularity: 0.0351872	Sterimol/B1: 2.34937	Sterimol/B2: 2.40725	Sterimol/B3: 4.84355
Sterimol/B4: 6.73135	Sterimol/L: 18.4329

Surface and Volume Properties
Accessible surface: 621.869	Positive charged surface: 443.447	Negative charged surface: 178.421	Volume: 356.875
Hydrophobic surface: 529.623	Hydrophilic surface: 92.246

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

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Ions/Tautomers related molecules: no related molecules available.