MMsINC Database Search


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MMsINC code: MMs02619716

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ncccc3)C)C(=O)Nc2cc1

InChI:

InChI=1/C19H19N3O3/c1-3-25-15-7-8-16-13(11-15)10-14(18(23)21-16)12-22(2)19(24)17-6-4-5-9-20-17/h4-11H,3,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2867 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.33163	SlogP: 2.588	Reactive groups: 0

Topological Properties
Globularity: 0.0621771	Sterimol/B1: 3.36845	Sterimol/B2: 3.38332	Sterimol/B3: 4.02918
Sterimol/B4: 7.46927	Sterimol/L: 17.8041

Surface and Volume Properties
Accessible surface: 599.691	Positive charged surface: 412.006	Negative charged surface: 187.685	Volume: 324.125
Hydrophobic surface: 469.973	Hydrophilic surface: 129.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.