MMsINC Database Search


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MMsINC code: MMs03019326

Type: Ionized
Formula: C₁₆H₂₇N₂+

SMILES:

[NH+](CC(C)c1ccc(N2CCCCC2)cc1)(C)C

InChI:

InChI=1/C16H26N2/c1-14(13-17(2)3)15-7-9-16(10-8-15)18-11-5-4-6-12-18/h7-10,14H,4-6,11-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2972 kcal/mol

Physical Properties
Molecular Weight: 247.406 g/mol	logS: -2.17674	SlogP: 1.9249	Reactive groups: 0

Topological Properties
Globularity: 0.0963083	Sterimol/B1: 2.09656	Sterimol/B2: 2.69333	Sterimol/B3: 4.94709
Sterimol/B4: 5.68182	Sterimol/L: 15.6454

Surface and Volume Properties
Accessible surface: 530.199	Positive charged surface: 443.48	Negative charged surface: 86.7184	Volume: 286.375
Hydrophobic surface: 450.305	Hydrophilic surface: 79.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03019325
PUBCHEM-ZINC03602528