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MMsINC code: MMs00836657

Type: Ionized
Formula: C₂₁H₃₆NO₂+

SMILES:

O(CC)c1ccc(cc1)C(O)(CCC(C)C)CC[NH+]1CCCCC1

InChI:

InChI=1/C21H35NO2/c1-4-24-20-10-8-19(9-11-20)21(23,13-12-18(2)3)14-17-22-15-6-5-7-16-22/h8-11,18,23H,4-7,12-17H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.738 kcal/mol

Physical Properties
Molecular Weight: 334.524 g/mol	logS: -4.43755	SlogP: 3.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0886565	Sterimol/B1: 2.12568	Sterimol/B2: 3.50979	Sterimol/B3: 4.26267
Sterimol/B4: 10.7392	Sterimol/L: 17.5206

Surface and Volume Properties
Accessible surface: 678.193	Positive charged surface: 534.116	Negative charged surface: 144.076	Volume: 375.875
Hydrophobic surface: 566.939	Hydrophilic surface: 111.254

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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Parent related molecule:

MMs00836656
CHEMDIV-ZINC00184981