MMsINC Database Search


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MMsINC code: MMs01814091

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C22H19N3O3/c1-3-24-13-15(16-9-5-7-11-19(16)24)12-17-20(26)23-22(28)25(21(17)27)18-10-6-4-8-14(18)2/h4-13H,3H2,1-2H3,(H,23,26,28)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2089 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.20056	SlogP: 3.90242	Reactive groups: 0

Topological Properties
Globularity: 0.189478	Sterimol/B1: 2.38599	Sterimol/B2: 2.56584	Sterimol/B3: 6.86531
Sterimol/B4: 8.79425	Sterimol/L: 14.198

Surface and Volume Properties
Accessible surface: 611.495	Positive charged surface: 349.246	Negative charged surface: 257.311	Volume: 352.375
Hydrophobic surface: 466.01	Hydrophilic surface: 145.485

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.