MMsINC Database Search


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MMsINC code: MMs02708529

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

o1cccc1C(=O)NC(c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H14N2O2/c20-17(15-10-6-12-21-15)19-16(13-7-2-1-3-8-13)14-9-4-5-11-18-14/h1-12,16H,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7336 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.71316	SlogP: 3.2895	Reactive groups: 0

Topological Properties
Globularity: 0.190374	Sterimol/B1: 2.22294	Sterimol/B2: 3.97155	Sterimol/B3: 4.16896
Sterimol/B4: 8.98541	Sterimol/L: 13.7168

Surface and Volume Properties
Accessible surface: 533.292	Positive charged surface: 294.255	Negative charged surface: 239.037	Volume: 269.625
Hydrophobic surface: 487.636	Hydrophilic surface: 45.656

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