MMsINC Database Search


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MMsINC code: MMs00434399

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N\Nc1cc(nc2c1cccc2C)C

InChI:

InChI=1/C20H21N3O/c1-4-24-17-10-8-16(9-11-17)13-21-23-19-12-15(3)22-20-14(2)6-5-7-18(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)=95.6447 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.4469	SlogP: 4.69634	Reactive groups: 0

Topological Properties
Globularity: 0.00558025	Sterimol/B1: 2.37567	Sterimol/B2: 2.51134	Sterimol/B3: 4.29502
Sterimol/B4: 6.18851	Sterimol/L: 19.5717

Surface and Volume Properties
Accessible surface: 628.722	Positive charged surface: 399.439	Negative charged surface: 223.747	Volume: 329.5
Hydrophobic surface: 553.852	Hydrophilic surface: 74.87

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.