MMsINC Database Search


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MMsINC code: MMs00812843

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C1N(c2cc3c(cc2)cccc3)C(=O)N(C(CC)C)C1=O

InChI:

InChI=1/C17H16N2O3/c1-3-11(2)18-15(20)16(21)19(17(18)22)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5752 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.87374	SlogP: 2.9335	Reactive groups: 0

Topological Properties
Globularity: 0.0673875	Sterimol/B1: 2.3818	Sterimol/B2: 3.45503	Sterimol/B3: 5.22607
Sterimol/B4: 6.02078	Sterimol/L: 15.7182

Surface and Volume Properties
Accessible surface: 510.754	Positive charged surface: 273.784	Negative charged surface: 227.247	Volume: 277.875
Hydrophobic surface: 376.63	Hydrophilic surface: 134.124

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.