MMsINC Database Search


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MMsINC code: MMs03628685

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(C)c1cc(NC2CC[NH+](CC2)CCCc2ccccc2)ccc1

InChI:

InChI=1/C21H28N2O/c1-24-21-11-5-10-20(17-21)22-19-12-15-23(16-13-19)14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,17,19,22H,6,9,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1084 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -3.68874	SlogP: 2.78717	Reactive groups: 0

Topological Properties
Globularity: 0.0512269	Sterimol/B1: 2.83127	Sterimol/B2: 3.62664	Sterimol/B3: 5.22255
Sterimol/B4: 5.962	Sterimol/L: 20.8112

Surface and Volume Properties
Accessible surface: 650.663	Positive charged surface: 480.871	Negative charged surface: 169.792	Volume: 358
Hydrophobic surface: 608.279	Hydrophilic surface: 42.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03628684
PUBCHEM-ZINC06235365