MMsINC Database Search


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MMsINC code: MMs02310823

Type: Tautomer
Formula: C₁₄H₁₆N₂

SMILES:

n1ccccc1CCNCc1ccccc1

InChI:

InChI=1/C14H16N2/c1-2-6-13(7-3-1)12-15-11-9-14-8-4-5-10-16-14/h1-8,10,15H,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8772 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -1.84953	SlogP: 2.68027	Reactive groups: 0

Topological Properties
Globularity: 0.0390847	Sterimol/B1: 2.88976	Sterimol/B2: 3.41345	Sterimol/B3: 3.66738
Sterimol/B4: 4.03166	Sterimol/L: 16.2976

Surface and Volume Properties
Accessible surface: 478.594	Positive charged surface: 314.333	Negative charged surface: 164.261	Volume: 230.25
Hydrophobic surface: 450.956	Hydrophilic surface: 27.638

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:

MMs02310822
NCID-ZINC01675479