MMsINC Database Search


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MMsINC code: MMs03267134

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

OC1CCC[NH+](CC=C)C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-2-15-22-16-9-14-19(23)21(22)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h2-8,10-13,19-21,23H,1,9,14-16H2/p+1/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7713 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -3.78194	SlogP: 2.4127	Reactive groups: 0

Topological Properties
Globularity: 0.560972	Sterimol/B1: 2.4411	Sterimol/B2: 2.97845	Sterimol/B3: 7.94451
Sterimol/B4: 8.51155	Sterimol/L: 12.7126

Surface and Volume Properties
Accessible surface: 553.377	Positive charged surface: 357.281	Negative charged surface: 196.095	Volume: 338.25
Hydrophobic surface: 469.491	Hydrophilic surface: 83.886

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

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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Parent related molecule:

MMs03267133
PUBCHEM-ZINC05426593