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MMsINC code: MMs01790910

Type: Tautomer
Formula: C₁₄H₁₈N₂

SMILES:

[nH]1cc(c2c1cccc2)CCNC\C=C\C

InChI:

InChI=1/C14H18N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h2-7,11,15-16H,8-10H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.801 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -2.30338	SlogP: 2.87607	Reactive groups: 0

Topological Properties
Globularity: 0.0368858	Sterimol/B1: 3.09798	Sterimol/B2: 3.14028	Sterimol/B3: 4.11259
Sterimol/B4: 5.37477	Sterimol/L: 15.8937

Surface and Volume Properties
Accessible surface: 492.55	Positive charged surface: 330.133	Negative charged surface: 158.305	Volume: 238.625
Hydrophobic surface: 392.434	Hydrophilic surface: 100.116

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01790909
IBS-ZINC02124092