MMsINC Database Search


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MMsINC code: MMs02817795

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(C)c1cc2c3CCc4c(-c3n(c2cc1)CC[NH+](C)C)cccc4

InChI:

InChI=1/C21H24N2O/c1-22(2)12-13-23-20-11-9-16(24-3)14-19(20)18-10-8-15-6-4-5-7-17(15)21(18)23/h4-7,9,11,14H,8,10,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9314 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.4202	SlogP: 2.82634	Reactive groups: 0

Topological Properties
Globularity: 0.049866	Sterimol/B1: 2.36299	Sterimol/B2: 2.3915	Sterimol/B3: 4.02054
Sterimol/B4: 11.0707	Sterimol/L: 15.6478

Surface and Volume Properties
Accessible surface: 589.338	Positive charged surface: 448.261	Negative charged surface: 135.705	Volume: 339.875
Hydrophobic surface: 519.478	Hydrophilic surface: 69.86

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:

MMs02817794
PUBCHEM-ZINC01651448