MMsINC Database Search


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MMsINC code: MMs01032469

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccc(cc2)CC)-c2c1cccc2

InChI:

InChI=1/C20H19N3O2/c1-2-14-7-9-16(10-8-14)22-19(24)12-23-20-15(11-21-23)13-25-18-6-4-3-5-17(18)20/h3-11H,2,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.301 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.26846	SlogP: 4.17637	Reactive groups: 0

Topological Properties
Globularity: 0.093183	Sterimol/B1: 3.53541	Sterimol/B2: 4.15817	Sterimol/B3: 4.33076
Sterimol/B4: 6.47469	Sterimol/L: 16.3213

Surface and Volume Properties
Accessible surface: 591.816	Positive charged surface: 391.558	Negative charged surface: 200.258	Volume: 325.125
Hydrophobic surface: 485.162	Hydrophilic surface: 106.654

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.