MMsINC Database Search


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MMsINC code: MMs02125734

Type: Neutral
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC[N+](CC1)(C)C

InChI:

InChI=1/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.638 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -3.79043	SlogP: 3.6005	Reactive groups: 0

Topological Properties
Globularity: 0.113732	Sterimol/B1: 3.39986	Sterimol/B2: 4.4546	Sterimol/B3: 4.46866
Sterimol/B4: 6.9366	Sterimol/L: 15.1659

Surface and Volume Properties
Accessible surface: 596.536	Positive charged surface: 421.966	Negative charged surface: 174.57	Volume: 339
Hydrophobic surface: 535.187	Hydrophilic surface: 61.349

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.