MMsINC Database Search


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MMsINC code: MMs00119877

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1cc2c(cc1OC)c1c(nc2CC)n(nc1)-c1ccccc1

InChI:

InChI=1/C20H19N3O2/c1-4-17-15-11-19(25-3)18(24-2)10-14(15)16-12-21-23(20(16)22-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.959 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.85819	SlogP: 4.15327	Reactive groups: 0

Topological Properties
Globularity: 0.0361735	Sterimol/B1: 2.02092	Sterimol/B2: 2.56673	Sterimol/B3: 4.14695
Sterimol/B4: 8.81871	Sterimol/L: 16.3947

Surface and Volume Properties
Accessible surface: 589.227	Positive charged surface: 406.648	Negative charged surface: 167.623	Volume: 326.25
Hydrophobic surface: 533.989	Hydrophilic surface: 55.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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.