MMsINC Database Search


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MMsINC code: MMs02389183

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N(C)(C)c1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C16H17N/c1-17(2)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7811 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.18647	SlogP: 3.923	Reactive groups: 0

Topological Properties
Globularity: 0.102657	Sterimol/B1: 2.5191	Sterimol/B2: 2.94842	Sterimol/B3: 4.45489
Sterimol/B4: 6.84371	Sterimol/L: 12.6882

Surface and Volume Properties
Accessible surface: 457.753	Positive charged surface: 322.678	Negative charged surface: 135.075	Volume: 245.25
Hydrophobic surface: 457.753	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.