MMsINC Database Search


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MMsINC code: MMs03330091

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

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

InChI:

InChI=1/C16H17N/c1-16(2,15-11-7-4-8-12-15)17-13-14-9-5-3-6-10-14/h3-13H,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9263 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.90808	SlogP: 4.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0651129	Sterimol/B1: 2.19963	Sterimol/B2: 2.43724	Sterimol/B3: 4.7871
Sterimol/B4: 6.68524	Sterimol/L: 14.3366

Surface and Volume Properties
Accessible surface: 478.316	Positive charged surface: 271.97	Negative charged surface: 206.346	Volume: 247
Hydrophobic surface: 436.738	Hydrophilic surface: 41.578

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.