MMsINC Database Search


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MMsINC code: MMs00283283

Type: Tautomer
Formula: C₁₅H₂₀N₂

SMILES:

n1c2c(cccc2)c(N)c(CC)c1CCCC

InChI:

InChI=1/C15H20N2/c1-3-5-9-13-11(4-2)15(16)12-8-6-7-10-14(12)17-13/h6-8,10H,3-5,9H2,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9956 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -3.91559	SlogP: 3.72194	Reactive groups: 0

Topological Properties
Globularity: 0.0911802	Sterimol/B1: 2.32862	Sterimol/B2: 3.38418	Sterimol/B3: 4.3804
Sterimol/B4: 6.74477	Sterimol/L: 14.3957

Surface and Volume Properties
Accessible surface: 476.38	Positive charged surface: 315.53	Negative charged surface: 155.671	Volume: 249.25
Hydrophobic surface: 378.56	Hydrophilic surface: 97.82

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:

MMs00283282
ASINEX-ZINC03010022