MMsINC Database Search


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MMsINC code: MMs01813370

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1C2=C(N=C(N(C(C)c3ccccc3)C2=O)C)N(c2c1cccc2)C

InChI:

InChI=1/C21H19N3O2/c1-13(15-9-5-4-6-10-15)24-14(2)22-20-18(21(24)26)19(25)16-11-7-8-12-17(16)23(20)3/h4-13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9343 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.20293	SlogP: 3.648	Reactive groups: 1

Topological Properties
Globularity: 0.118774	Sterimol/B1: 2.24269	Sterimol/B2: 3.917	Sterimol/B3: 4.73355
Sterimol/B4: 7.89946	Sterimol/L: 15.5357

Surface and Volume Properties
Accessible surface: 572.666	Positive charged surface: 349.51	Negative charged surface: 223.156	Volume: 331.75
Hydrophobic surface: 490.642	Hydrophilic surface: 82.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.