MMsINC Database Search


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MMsINC code: MMs00434731

Type: Neutral
Formula: C₂₀H₂₄NO₂+

SMILES:

O(Cc1ccccc1)C(=O)C[N+](C\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C20H24NO2/c1-21(2,15-9-14-18-10-5-3-6-11-18)16-20(22)23-17-19-12-7-4-8-13-19/h3-14H,15-17H2,1-2H3/q+1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.298 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.80784	SlogP: 3.786	Reactive groups: 1

Topological Properties
Globularity: 0.0336811	Sterimol/B1: 2.41198	Sterimol/B2: 3.24618	Sterimol/B3: 4.40953
Sterimol/B4: 4.69771	Sterimol/L: 20.7608

Surface and Volume Properties
Accessible surface: 616.733	Positive charged surface: 406.701	Negative charged surface: 210.032	Volume: 327.125
Hydrophobic surface: 540.599	Hydrophilic surface: 76.134

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

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Ions/Tautomers related molecules: no related molecules available.