MMsINC Database Search


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MMsINC code: MMs00371107

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(C1CCCCC1)c1cc2c3CCCC4[NH2+]CCn(c34)c2cc1

InChI:

InChI=1/C20H26N2O/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7308 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.69559	SlogP: 3.66907	Reactive groups: 0

Topological Properties
Globularity: 0.0447956	Sterimol/B1: 2.46576	Sterimol/B2: 3.2715	Sterimol/B3: 3.48961
Sterimol/B4: 8.10159	Sterimol/L: 15.8653

Surface and Volume Properties
Accessible surface: 576.528	Positive charged surface: 467.558	Negative charged surface: 103.158	Volume: 325.875
Hydrophobic surface: 527.236	Hydrophilic surface: 49.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00371106
ASINEX-ZINC04794859