MMsINC Database Search


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MMsINC code: MMs03337931

Type: Neutral
Formula: C₂₀H₂₈NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[N+](CC)(CC)C

InChI:

InChI=1/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.116 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -3.69091	SlogP: 4.3745	Reactive groups: 0

Topological Properties
Globularity: 0.158643	Sterimol/B1: 2.23439	Sterimol/B2: 4.08215	Sterimol/B3: 5.60788
Sterimol/B4: 7.14191	Sterimol/L: 14.2706

Surface and Volume Properties
Accessible surface: 592.779	Positive charged surface: 395.226	Negative charged surface: 197.553	Volume: 332.125
Hydrophobic surface: 524.231	Hydrophilic surface: 68.548

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.