MMsINC Database Search


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MMsINC code: MMs00965460

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C20H19N3O2/c1-15-6-2-3-8-17(15)20(25)18-9-5-11-23(18)14-19(24)22-13-16-7-4-10-21-12-16/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3863 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.10409	SlogP: 3.27172	Reactive groups: 0

Topological Properties
Globularity: 0.0843371	Sterimol/B1: 2.20584	Sterimol/B2: 3.65476	Sterimol/B3: 5.97046
Sterimol/B4: 6.65434	Sterimol/L: 17.5529

Surface and Volume Properties
Accessible surface: 605.53	Positive charged surface: 382.913	Negative charged surface: 222.617	Volume: 329.875
Hydrophobic surface: 511.294	Hydrophilic surface: 94.236

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.