MMsINC Database Search


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MMsINC code: MMs00431600

Type: Ionized
Formula: C₂₁H₂₈N₂O+2

SMILES:

O(C)c1ccc(cc1C[NH+]1CCCCC1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C21H27N2O/c1-22-14-10-18(11-15-22)6-7-19-8-9-21(24-2)20(16-19)17-23-12-4-3-5-13-23/h6-11,14-16H,3-5,12-13,17H2,1-2H3/q+1/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4613 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.52213	SlogP: 2.8845	Reactive groups: 0

Topological Properties
Globularity: 0.044952	Sterimol/B1: 3.21198	Sterimol/B2: 3.92065	Sterimol/B3: 4.12963
Sterimol/B4: 6.57335	Sterimol/L: 19.2996

Surface and Volume Properties
Accessible surface: 644.615	Positive charged surface: 531.912	Negative charged surface: 112.703	Volume: 353.625
Hydrophobic surface: 569.001	Hydrophilic surface: 75.614

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

search links for this molecule:

Parent related molecule:

MMs00431599
ASINEX-ZINC05002268