MMsINC Database Search


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MMsINC code: MMs00434388

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(CC)c1ccccc1\C=N\Nc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C20H21N3O/c1-4-24-20-8-6-5-7-16(20)13-21-23-19-12-15(3)22-18-10-9-14(2)11-17(18)19/h5-13H,4H2,1-3H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.913 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.76035	SlogP: 4.69634	Reactive groups: 0

Topological Properties
Globularity: 0.00948829	Sterimol/B1: 2.51024	Sterimol/B2: 2.51196	Sterimol/B3: 3.05609
Sterimol/B4: 8.37198	Sterimol/L: 16.4853

Surface and Volume Properties
Accessible surface: 577.395	Positive charged surface: 369.393	Negative charged surface: 202.32	Volume: 329.625
Hydrophobic surface: 515.131	Hydrophilic surface: 62.264

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.