MMsINC Database Search


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MMsINC code: MMs00860637

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7856 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.24724	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.184018	Sterimol/B1: 3.87269	Sterimol/B2: 4.23034	Sterimol/B3: 4.70608
Sterimol/B4: 6.80449	Sterimol/L: 14.0378

Surface and Volume Properties
Accessible surface: 561.308	Positive charged surface: 389.846	Negative charged surface: 171.462	Volume: 337.25
Hydrophobic surface: 529.504	Hydrophilic surface: 31.804

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:

MMs00860636
CHEMDIV-ZINC00968360