MMsINC Database Search


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MMsINC code: MMs00434421

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)\C=N\Nc1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C20H21N3O2/c1-4-25-16-7-5-15(6-8-16)13-21-23-20-11-14(2)22-19-10-9-17(24-3)12-18(19)20/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)=102.711 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.33681	SlogP: 4.39652	Reactive groups: 0

Topological Properties
Globularity: 0.00520477	Sterimol/B1: 2.37697	Sterimol/B2: 2.50585	Sterimol/B3: 5.40755
Sterimol/B4: 5.92871	Sterimol/L: 19.9325

Surface and Volume Properties
Accessible surface: 646.3	Positive charged surface: 429.418	Negative charged surface: 211.192	Volume: 336.625
Hydrophobic surface: 553.051	Hydrophilic surface: 93.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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.