MMsINC Database Search


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MMsINC code: MMs00264499

Type: Tautomer
Formula: C₁₄H₁₈N₂

SMILES:

n1(cccc1CNCCc1ccccc1)C

InChI:

InChI=1/C14H18N2/c1-16-11-5-8-14(16)12-15-10-9-13-6-3-2-4-7-13/h2-8,11,15H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5096 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -1.4449	SlogP: 2.98297	Reactive groups: 0

Topological Properties
Globularity: 0.0382657	Sterimol/B1: 2.02575	Sterimol/B2: 2.9216	Sterimol/B3: 3.15464
Sterimol/B4: 6.08767	Sterimol/L: 15.5443

Surface and Volume Properties
Accessible surface: 486.171	Positive charged surface: 327.788	Negative charged surface: 158.383	Volume: 238.5
Hydrophobic surface: 441.409	Hydrophilic surface: 44.762

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:

MMs00264498
ASINEX-ZINC02178156