MMsINC Database Search


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MMsINC code: MMs00587116

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(c2ccccc2CC)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13NO2/c1-2-11-7-3-6-10-14(11)17-15(18)12-8-4-5-9-13(12)16(17)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9434 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.43428	SlogP: 3.04957	Reactive groups: 0

Topological Properties
Globularity: 0.134978	Sterimol/B1: 2.38896	Sterimol/B2: 3.68035	Sterimol/B3: 3.90361
Sterimol/B4: 6.90107	Sterimol/L: 13.7239

Surface and Volume Properties
Accessible surface: 465.574	Positive charged surface: 245.687	Negative charged surface: 219.887	Volume: 244
Hydrophobic surface: 384.611	Hydrophilic surface: 80.963

Pharmacophoric Properties
Hydrogen bond donors: 0	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.