MMsINC Database Search


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MMsINC code: MMs00630592

Type: Tautomer
Formula: C₁₅H₂₁N₃

SMILES:

n1c2c(n(CC)c1NC1CCCCC1)cccc2

InChI:

InChI=1/C15H21N3/c1-2-18-14-11-7-6-10-13(14)17-15(18)16-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4491 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -3.89514	SlogP: 4.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0687228	Sterimol/B1: 2.5148	Sterimol/B2: 2.84076	Sterimol/B3: 3.76989
Sterimol/B4: 7.941	Sterimol/L: 14.5192

Surface and Volume Properties
Accessible surface: 495.076	Positive charged surface: 354.587	Negative charged surface: 140.488	Volume: 262
Hydrophobic surface: 444.63	Hydrophilic surface: 50.446

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

MMs00630591
CHEMBRIDGE-ZINC00513462