MMsINC Database Search


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MMsINC code: MMs01792125

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O1c2c(CC1C)cc(cc2)C(N)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-11-9-14-10-13(7-8-15(14)18-11)16(17)12-5-3-2-4-6-12/h2-8,10-11,16H,9,17H2,1H3/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2122 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.37916	SlogP: 3.15357	Reactive groups: 0

Topological Properties
Globularity: 0.171652	Sterimol/B1: 2.90064	Sterimol/B2: 2.95621	Sterimol/B3: 4.50691
Sterimol/B4: 6.09188	Sterimol/L: 12.9058

Surface and Volume Properties
Accessible surface: 474.948	Positive charged surface: 297.606	Negative charged surface: 177.342	Volume: 248.375
Hydrophobic surface: 384.232	Hydrophilic surface: 90.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.