MMsINC Database Search


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MMsINC code: MMs03211784

Type: Neutral
Formula: C₂₁H₂₅N₂O+

SMILES:

O(CC)c1ccc(N\C=C\C2=[N+](c3c(cccc3)C2(C)C)C)cc1

InChI:

InChI=1/C21H24N2O/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4/h6-15H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.209 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.53851	SlogP: 4.7171	Reactive groups: 0

Topological Properties
Globularity: 0.0237809	Sterimol/B1: 3.22466	Sterimol/B2: 3.56335	Sterimol/B3: 3.68708
Sterimol/B4: 6.65115	Sterimol/L: 18.9061

Surface and Volume Properties
Accessible surface: 617.464	Positive charged surface: 401.893	Negative charged surface: 215.571	Volume: 342.25
Hydrophobic surface: 528.057	Hydrophilic surface: 89.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.