MMsINC Database Search


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MMsINC code: MMs02854759

Type: Ionized
Formula: C₂₂H₃₈NO+

SMILES:

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

InChI:

InChI=1/C22H37NO/c1-7-18-12-8-9-13-19(18)22(24-17-16-23(5)6)15-11-10-14-20(22)21(2,3)4/h8-9,12-13,20H,7,10-11,14-17H2,1-6H3/p+1/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.706 kcal/mol

Physical Properties
Molecular Weight: 332.552 g/mol	logS: -5.58229	SlogP: 4.15317	Reactive groups: 0

Topological Properties
Globularity: 0.425726	Sterimol/B1: 2.4041	Sterimol/B2: 4.36847	Sterimol/B3: 5.45847
Sterimol/B4: 8.78765	Sterimol/L: 12.9291

Surface and Volume Properties
Accessible surface: 568.091	Positive charged surface: 453.701	Negative charged surface: 114.39	Volume: 385.125
Hydrophobic surface: 478.056	Hydrophilic surface: 90.035

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

search links for this molecule:

Parent related molecule:

MMs02854758
PUBCHEM-ZINC02019104