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MMsINC code: MMs03020929

Type: Ionized
Formula: C₂₁H₃₆NO+

SMILES:

O(CC[NH+](C)C)C1(CCCCC1C(C)C)c1ccccc1CC

InChI:

InChI=1/C21H35NO/c1-6-18-11-7-8-13-20(18)21(23-16-15-22(4)5)14-10-9-12-19(21)17(2)3/h7-8,11,13,17,19H,6,9-10,12,14-16H2,1-5H3/p+1/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9803 kcal/mol

Physical Properties
Molecular Weight: 318.525 g/mol	logS: -5.06707	SlogP: 3.76307	Reactive groups: 0

Topological Properties
Globularity: 0.419767	Sterimol/B1: 2.39521	Sterimol/B2: 4.01678	Sterimol/B3: 7.36207
Sterimol/B4: 7.84053	Sterimol/L: 12.9781

Surface and Volume Properties
Accessible surface: 563.595	Positive charged surface: 445.899	Negative charged surface: 117.696	Volume: 370.5
Hydrophobic surface: 471.394	Hydrophilic surface: 92.201

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

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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Parent related molecule:

MMs03020928
PUBCHEM-ZINC03608407