MMsINC Database Search


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MMsINC code: MMs03022512

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(c1ccccc1OCC[NH+](CCC)CCC)c1ccccc1

InChI:

InChI=1/C20H27NO2/c1-3-14-21(15-4-2)16-17-22-19-12-8-9-13-20(19)23-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2683 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.14943	SlogP: 3.5626	Reactive groups: 0

Topological Properties
Globularity: 0.292406	Sterimol/B1: 2.05769	Sterimol/B2: 3.90305	Sterimol/B3: 6.67141
Sterimol/B4: 8.07987	Sterimol/L: 12.5011

Surface and Volume Properties
Accessible surface: 597.707	Positive charged surface: 412.745	Negative charged surface: 184.962	Volume: 346.625
Hydrophobic surface: 535.476	Hydrophilic surface: 62.231

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

search links for this molecule:

Parent related molecule:

MMs03022511
PUBCHEM-ZINC03613894