MMsINC Database Search


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MMsINC code: MMs00710380

Type: Tautomer
Formula: C₁₇H₂₇N₃

SMILES:

n1ccccc1CN1CCC(N2CC(CCC2)C)CC1

InChI:

InChI=1/C17H27N3/c1-15-5-4-10-20(13-15)17-7-11-19(12-8-17)14-16-6-2-3-9-18-16/h2-3,6,9,15,17H,4-5,7-8,10-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.764 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -1.5573	SlogP: 3.0443	Reactive groups: 0

Topological Properties
Globularity: 0.124866	Sterimol/B1: 2.5569	Sterimol/B2: 2.70404	Sterimol/B3: 5.51791
Sterimol/B4: 6.27614	Sterimol/L: 15.3442

Surface and Volume Properties
Accessible surface: 541.282	Positive charged surface: 436.018	Negative charged surface: 105.263	Volume: 296.625
Hydrophobic surface: 499.999	Hydrophilic surface: 41.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

MMs00710379
CHEMBRIDGE-ZINC02484369