MMsINC Database Search


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MMsINC code: MMs03031025

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O(CCC[NH+](C)C)c1nn(c2c1cccc2)CCc1ccccc1

InChI:

InChI=1/C20H25N3O/c1-22(2)14-8-16-24-20-18-11-6-7-12-19(18)23(21-20)15-13-17-9-4-3-5-10-17/h3-7,9-12H,8,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4113 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.82789	SlogP: 2.45877	Reactive groups: 0

Topological Properties
Globularity: 0.0282541	Sterimol/B1: 2.49332	Sterimol/B2: 4.01924	Sterimol/B3: 4.06517
Sterimol/B4: 9.9328	Sterimol/L: 18.1549

Surface and Volume Properties
Accessible surface: 664.662	Positive charged surface: 478.051	Negative charged surface: 180.142	Volume: 347.25
Hydrophobic surface: 583.666	Hydrophilic surface: 80.996

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:

MMs03031024
PUBCHEM-ZINC03640425