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MMsINC code: MMs01120932

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)C[NH2+]C1CCCCC1

InChI:

InChI=1/C21H27NO2/c1-23-20-13-12-18(15-22-19-10-6-3-7-11-19)14-21(20)24-16-17-8-4-2-5-9-17/h2,4-5,8-9,12-14,19,22H,3,6-7,10-11,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0031 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -4.44079	SlogP: 4.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0507744	Sterimol/B1: 2.03759	Sterimol/B2: 3.07332	Sterimol/B3: 3.72485
Sterimol/B4: 9.88619	Sterimol/L: 18.5217

Surface and Volume Properties
Accessible surface: 654.782	Positive charged surface: 485.672	Negative charged surface: 169.109	Volume: 350.375
Hydrophobic surface: 621.605	Hydrophilic surface: 33.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01120931
COMGENEX-ZINC00251562