MMsINC Database Search


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MMsINC code: MMs01437209

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cc(ccc1)C)c1cccc(C)c1C

InChI:

InChI=1/C16H17NO/c1-11-6-4-8-14(10-11)17-16(18)15-9-5-7-12(2)13(15)3/h4-10H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.524 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.77663	SlogP: 3.86416	Reactive groups: 0

Topological Properties
Globularity: 0.0236603	Sterimol/B1: 2.39745	Sterimol/B2: 3.33716	Sterimol/B3: 3.87287
Sterimol/B4: 5.36224	Sterimol/L: 15.4008

Surface and Volume Properties
Accessible surface: 478.545	Positive charged surface: 285.508	Negative charged surface: 193.037	Volume: 251
Hydrophobic surface: 451.537	Hydrophilic surface: 27.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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.