MMsINC Database Search


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MMsINC code: MMs02841520

Type: Neutral
Formula: C₂₁H₂₈NO+

SMILES:

O(CC[N+](CC)(CC)C)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C21H28NO/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19/h6-16H,4-5,17-18H2,1-3H3/q+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.896 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.73137	SlogP: 4.7222	Reactive groups: 0

Topological Properties
Globularity: 0.0355513	Sterimol/B1: 2.34773	Sterimol/B2: 4.01323	Sterimol/B3: 4.05981
Sterimol/B4: 4.95801	Sterimol/L: 20.231

Surface and Volume Properties
Accessible surface: 616.076	Positive charged surface: 394.945	Negative charged surface: 221.132	Volume: 340.875
Hydrophobic surface: 548.49	Hydrophilic surface: 67.586

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.