MMsINC Database Search


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MMsINC code: MMs00178131

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NC1CCCC1

InChI:

InChI=1/C16H18N2O2/c1-11-6-8-12(9-7-11)15-10-14(18-20-15)16(19)17-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2596 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.1553	SlogP: 3.32242	Reactive groups: 0

Topological Properties
Globularity: 0.0265656	Sterimol/B1: 3.33091	Sterimol/B2: 3.53622	Sterimol/B3: 3.68998
Sterimol/B4: 3.93288	Sterimol/L: 18.0599

Surface and Volume Properties
Accessible surface: 534.699	Positive charged surface: 327.788	Negative charged surface: 206.911	Volume: 270.125
Hydrophobic surface: 463.045	Hydrophilic surface: 71.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.