MMsINC Database Search


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MMsINC code: MMs02746706

Type: Ionized
Formula: C₂₀H₃₄NO+

SMILES:

O(C(c1ccccc1C)C1CCCCC1)CC[NH+](CC)CC

InChI:

InChI=1/C20H33NO/c1-4-21(5-2)15-16-22-20(18-12-7-6-8-13-18)19-14-10-9-11-17(19)3/h9-11,14,18,20H,4-8,12-13,15-16H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4923 kcal/mol

Physical Properties
Molecular Weight: 304.498 g/mol	logS: -4.67729	SlogP: 3.65322	Reactive groups: 0

Topological Properties
Globularity: 0.25224	Sterimol/B1: 4.19402	Sterimol/B2: 4.3453	Sterimol/B3: 4.92923
Sterimol/B4: 7.46391	Sterimol/L: 12.578

Surface and Volume Properties
Accessible surface: 588.643	Positive charged surface: 443.158	Negative charged surface: 145.485	Volume: 353.25
Hydrophobic surface: 533.493	Hydrophilic surface: 55.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02746705
PUBCHEM-ZINC00971576