MMsINC Database Search


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MMsINC code: MMs00696784

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1c2c(N(Cc3ccc(cc3)C)C1=O)cccc2

InChI:

InChI=1/C16H13NO2/c1-11-6-8-12(9-7-11)10-17-14-5-3-2-4-13(14)15(18)16(17)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7118 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.17655	SlogP: 2.99092	Reactive groups: 0

Topological Properties
Globularity: 0.126968	Sterimol/B1: 2.42126	Sterimol/B2: 3.56744	Sterimol/B3: 4.91593
Sterimol/B4: 5.97101	Sterimol/L: 13.3157

Surface and Volume Properties
Accessible surface: 469.738	Positive charged surface: 252.696	Negative charged surface: 217.042	Volume: 247.125
Hydrophobic surface: 372.677	Hydrophilic surface: 97.061

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.