MMsINC Database Search


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MMsINC code: MMs01812129

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1cccc1CN(C(=O)c1ncccc1)CC1=Cc2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C22H19N3O3/c1-15-7-8-16-12-17(21(26)24-20(16)11-15)13-25(14-18-5-4-10-28-18)22(27)19-6-2-3-9-23-19/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.828 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.94743	SlogP: 3.92752	Reactive groups: 0

Topological Properties
Globularity: 0.0761031	Sterimol/B1: 2.69297	Sterimol/B2: 4.73944	Sterimol/B3: 5.82648
Sterimol/B4: 6.33174	Sterimol/L: 17.0644

Surface and Volume Properties
Accessible surface: 612.281	Positive charged surface: 356.35	Negative charged surface: 255.931	Volume: 352.5
Hydrophobic surface: 509.534	Hydrophilic surface: 102.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.