MMsINC Database Search


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MMsINC code: MMs02815817

Type: Neutral
Formula: C₂₀H₁₉N

SMILES:

n1cc(cc(-c2ccccc2)c1C(C)C)-c1ccccc1

InChI:

InChI=1/C20H19N/c1-15(2)20-19(17-11-7-4-8-12-17)13-18(14-21-20)16-9-5-3-6-10-16/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.383 kcal/mol

Physical Properties
Molecular Weight: 273.379 g/mol	logS: -5.69643	SlogP: 5.539	Reactive groups: 0

Topological Properties
Globularity: 0.0705509	Sterimol/B1: 2.35238	Sterimol/B2: 2.41304	Sterimol/B3: 4.82757
Sterimol/B4: 8.09237	Sterimol/L: 14.4365

Surface and Volume Properties
Accessible surface: 534.041	Positive charged surface: 306.44	Negative charged surface: 212.637	Volume: 294.375
Hydrophobic surface: 492.086	Hydrophilic surface: 41.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.