MMsINC Database Search


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MMsINC code: MMs00378304

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cc(NC(=O)CC)cc2)C

InChI:

InChI=1/C19H19N3O2/c1-3-18(23)21-15-9-10-17-16(11-15)19(24)22(13(2)20-17)12-14-7-5-4-6-8-14/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)=70.8594 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.27194	SlogP: 4.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0619147	Sterimol/B1: 3.30569	Sterimol/B2: 3.41361	Sterimol/B3: 3.94759
Sterimol/B4: 7.72742	Sterimol/L: 15.7414

Surface and Volume Properties
Accessible surface: 579.514	Positive charged surface: 358.926	Negative charged surface: 220.588	Volume: 312.125
Hydrophobic surface: 463.175	Hydrophilic surface: 116.339

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.