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MMsINC code: MMs01701148

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

N(=C(\Nc1cc(C)c(cc1)C)/c1ccccc1)/C

InChI:

InChI=1/C16H18N2/c1-12-9-10-15(11-13(12)2)18-16(17-3)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.48 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.39748	SlogP: 3.79194	Reactive groups: 0

Topological Properties
Globularity: 0.118731	Sterimol/B1: 2.61519	Sterimol/B2: 4.44583	Sterimol/B3: 4.71549
Sterimol/B4: 6.18325	Sterimol/L: 12.0836

Surface and Volume Properties
Accessible surface: 482.618	Positive charged surface: 321.37	Negative charged surface: 161.248	Volume: 256.125
Hydrophobic surface: 458.13	Hydrophilic surface: 24.488

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

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Parent related molecule:

MMs01701147
ENAMINE-ZINC06831358