MMsINC Database Search


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MMsINC code: MMs02977723

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

OC(C(=O)CC[NH+](CC)CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-3-21(4-2)16-15-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4137 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.66499	SlogP: 2.1179	Reactive groups: 1

Topological Properties
Globularity: 0.168969	Sterimol/B1: 2.4939	Sterimol/B2: 5.00121	Sterimol/B3: 5.78659
Sterimol/B4: 6.22324	Sterimol/L: 15.153

Surface and Volume Properties
Accessible surface: 604.82	Positive charged surface: 398.796	Negative charged surface: 206.024	Volume: 339.5
Hydrophobic surface: 503.455	Hydrophilic surface: 101.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02977722
PUBCHEM-ZINC02998895