MMsINC Database Search


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MMsINC code: MMs01377138

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC#N

InChI:

InChI=1/C17H16N2O2/c1-11-6-7-15-13(10-11)16(17(20)21-9-8-18)12-4-2-3-5-14(12)19-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6315 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.33655	SlogP: 3.03992	Reactive groups: 0

Topological Properties
Globularity: 0.0720804	Sterimol/B1: 3.47838	Sterimol/B2: 4.11239	Sterimol/B3: 5.87489
Sterimol/B4: 6.8148	Sterimol/L: 13.3154

Surface and Volume Properties
Accessible surface: 516.661	Positive charged surface: 315.727	Negative charged surface: 196.127	Volume: 273.125
Hydrophobic surface: 357.468	Hydrophilic surface: 159.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.