MMsINC Database Search


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MMsINC code: MMs02452878

Type: Neutral
Formula: C₁₆H₂₆N₃O+

SMILES:

O=C(NN=C(CCCC)CCCC)c1ccc[n+](c1)C

InChI:

InChI=1/C16H25N3O/c1-4-6-10-15(11-7-5-2)17-18-16(20)14-9-8-12-19(3)13-14/h8-9,12-13H,4-7,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.579 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -3.15967	SlogP: 3.3365	Reactive groups: 0

Topological Properties
Globularity: 0.0516574	Sterimol/B1: 2.39309	Sterimol/B2: 2.46949	Sterimol/B3: 3.82587
Sterimol/B4: 9.08437	Sterimol/L: 17.4816

Surface and Volume Properties
Accessible surface: 596.62	Positive charged surface: 446.391	Negative charged surface: 150.229	Volume: 302.25
Hydrophobic surface: 437.824	Hydrophilic surface: 158.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.