MMsINC Database Search


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MMsINC code: MMs01742785

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

n1n(c2CC(Cc2c1C)C(C)=C)-c1ccccc1

InChI:

InChI=1/C16H18N2/c1-11(2)13-9-15-12(3)17-18(16(15)10-13)14-7-5-4-6-8-14/h4-8,13H,1,9-10H2,2-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.81 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.43401	SlogP: 3.47156	Reactive groups: 0

Topological Properties
Globularity: 0.10162	Sterimol/B1: 2.13178	Sterimol/B2: 2.9522	Sterimol/B3: 3.7864
Sterimol/B4: 8.43984	Sterimol/L: 13.4551

Surface and Volume Properties
Accessible surface: 491.032	Positive charged surface: 299.799	Negative charged surface: 191.233	Volume: 255.375
Hydrophobic surface: 435.34	Hydrophilic surface: 55.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.