MMsINC Database Search


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MMsINC code: MMs02503391

Type: Neutral
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O1C(C=CC1OC)C(=O)N1CCc2c([nH]c3c2cccc3)[CH-]1

InChI:

InChI=1/C17H17N2O3/c1-21-16-7-6-15(22-16)17(20)19-9-8-12-11-4-2-3-5-13(11)18-14(12)10-19/h2-7,10,15-16,18H,8-9H2,1H3/q-1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8607 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.85392	SlogP: 1.98996	Reactive groups: 0

Topological Properties
Globularity: 0.0655759	Sterimol/B1: 2.86135	Sterimol/B2: 4.04027	Sterimol/B3: 4.10117
Sterimol/B4: 4.47043	Sterimol/L: 17.2143

Surface and Volume Properties
Accessible surface: 528.094	Positive charged surface: 345.271	Negative charged surface: 177.637	Volume: 281.25
Hydrophobic surface: 406.789	Hydrophilic surface: 121.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 3

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.