MMsINC Database Search


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MMsINC code: MMs00866931

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

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

InChI:

InChI=1/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4703 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.18647	SlogP: 3.63139	Reactive groups: 0

Topological Properties
Globularity: 0.123853	Sterimol/B1: 3.50939	Sterimol/B2: 3.79329	Sterimol/B3: 4.40324
Sterimol/B4: 4.45223	Sterimol/L: 13.9287

Surface and Volume Properties
Accessible surface: 478.464	Positive charged surface: 322.251	Negative charged surface: 156.213	Volume: 250.75
Hydrophobic surface: 448.842	Hydrophilic surface: 29.622

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.