MMsINC Database Search


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MMsINC code: MMs02324022

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

O(CCC[NH+](C)C)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C19H23NO/c1-20(2)15-6-16-21-19-13-11-18(12-14-19)10-9-17-7-4-3-5-8-17/h3-5,7-14H,6,15-16H2,1-2H3/p+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7678 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -4.38471	SlogP: 2.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0113857	Sterimol/B1: 2.3349	Sterimol/B2: 2.76601	Sterimol/B3: 3.72767
Sterimol/B4: 5.83439	Sterimol/L: 21.324

Surface and Volume Properties
Accessible surface: 616.568	Positive charged surface: 443.35	Negative charged surface: 173.218	Volume: 316.375
Hydrophobic surface: 553.813	Hydrophilic surface: 62.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02324021
NCID-ZINC01692237