MMsINC Database Search


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MMsINC code: MMs00319119

Type: Tautomer
Formula: C₁₃H₂₀N₂

SMILES:

NCc1ccc(cc1)CN1CCCCC1

InChI:

InChI=1/C13H20N2/c14-10-12-4-6-13(7-5-12)11-15-8-2-1-3-9-15/h4-7H,1-3,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3062 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.6754	SlogP: 2.664	Reactive groups: 0

Topological Properties
Globularity: 0.08502	Sterimol/B1: 2.38462	Sterimol/B2: 2.84145	Sterimol/B3: 4.28098
Sterimol/B4: 5.04093	Sterimol/L: 14.2974

Surface and Volume Properties
Accessible surface: 451.761	Positive charged surface: 354.323	Negative charged surface: 97.4377	Volume: 226.375
Hydrophobic surface: 371.678	Hydrophilic surface: 80.083

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:

MMs00319118
ASINEX-ZINC04218497