MMsINC Database Search


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MMsINC code: MMs00449014

Type: Neutral
Formula: C₂₁H₃₆NO₂+

SMILES:

O(CCC)c1ccc(cc1)C(O)(CC[N+](C)(C)C)C1CCCCC1

InChI:

InChI=1/C21H36NO2/c1-5-17-24-20-13-11-19(12-14-20)21(23,15-16-22(2,3)4)18-9-7-6-8-10-18/h11-14,18,23H,5-10,15-17H2,1-4H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.45 kcal/mol

Physical Properties
Molecular Weight: 334.524 g/mol	logS: -3.87891	SlogP: 4.6511	Reactive groups: 0

Topological Properties
Globularity: 0.109707	Sterimol/B1: 2.77133	Sterimol/B2: 5.06173	Sterimol/B3: 6.65491
Sterimol/B4: 6.9419	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 634.896	Positive charged surface: 515.504	Negative charged surface: 119.392	Volume: 367
Hydrophobic surface: 535.474	Hydrophilic surface: 99.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.