MMsINC Database Search


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MMsINC code: MMs00162310

Type: Tautomer
Formula: C₁₆H₂₇N₅

SMILES:

Nc1ccc(N2CCN(CC2)C)cc1N1CCN(CC1)C

InChI:

InChI=1/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.459 kcal/mol

Physical Properties
Molecular Weight: 289.427 g/mol	logS: -1.05404	SlogP: 0.7724	Reactive groups: 0

Topological Properties
Globularity: 0.0621398	Sterimol/B1: 2.68166	Sterimol/B2: 3.43822	Sterimol/B3: 3.80443
Sterimol/B4: 7.46313	Sterimol/L: 16.2846

Surface and Volume Properties
Accessible surface: 552.633	Positive charged surface: 500.021	Negative charged surface: 52.6121	Volume: 304.75
Hydrophobic surface: 474.762	Hydrophilic surface: 77.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs00162309
ASINEX-ZINC00783310