MMsINC Database Search


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MMsINC code: MMs02842100

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

O(C(c1ccc(cc1)C(C)C)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C20H27NO/c1-16(2)17-10-12-19(13-11-17)20(22-15-14-21(3)4)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7638 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -4.64684	SlogP: 3.156	Reactive groups: 0

Topological Properties
Globularity: 0.158736	Sterimol/B1: 3.41153	Sterimol/B2: 4.14865	Sterimol/B3: 4.16489
Sterimol/B4: 9.48266	Sterimol/L: 14.2157

Surface and Volume Properties
Accessible surface: 618.395	Positive charged surface: 462.723	Negative charged surface: 155.672	Volume: 339.75
Hydrophobic surface: 531.565	Hydrophilic surface: 86.83

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:

MMs02842099
PUBCHEM-ZINC01999750