MMsINC Database Search


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MMsINC code: MMs02817966

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)CC[NH+](CC)CC

InChI:

InChI=1/C21H24N2O2/c1-3-22(4-2)14-15-25-21(24)20-16-17-10-8-9-13-19(17)23(20)18-11-6-5-7-12-18/h5-13,16H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3715 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.45522	SlogP: 2.712	Reactive groups: 0

Topological Properties
Globularity: 0.223795	Sterimol/B1: 2.62846	Sterimol/B2: 3.12363	Sterimol/B3: 6.46037
Sterimol/B4: 7.17687	Sterimol/L: 14.6481

Surface and Volume Properties
Accessible surface: 573.957	Positive charged surface: 370.468	Negative charged surface: 198.586	Volume: 356.25
Hydrophobic surface: 483.153	Hydrophilic surface: 90.804

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:

MMs02817965
PUBCHEM-ZINC01654524