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MMsINC code: MMs01701125

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

N(=C(\Nc1cc(ccc1C)C)/c1ccccc1)/C

InChI:

InChI=1/C16H18N2/c1-12-9-10-13(2)15(11-12)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)=92.5827 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.08403	SlogP: 3.79194	Reactive groups: 0

Topological Properties
Globularity: 0.248071	Sterimol/B1: 2.11092	Sterimol/B2: 2.26928	Sterimol/B3: 5.36175
Sterimol/B4: 9.19565	Sterimol/L: 11.8566

Surface and Volume Properties
Accessible surface: 471.86	Positive charged surface: 316.869	Negative charged surface: 154.991	Volume: 257
Hydrophobic surface: 457.113	Hydrophilic surface: 14.747

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:

MMs01701124
ENAMINE-ZINC06831330