MMsINC Database Search


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MMsINC code: MMs00717651

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1cc(n(c1C)-c1ncc(cc1)C)C

InChI:

InChI=1/C22H20N4O2/c1-14-9-10-20(23-13-14)25-15(2)11-17(16(25)3)12-19-21(27)26(22(28)24-19)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,28)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.589 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.19908	SlogP: 3.89486	Reactive groups: 0

Topological Properties
Globularity: 0.0166238	Sterimol/B1: 3.08198	Sterimol/B2: 3.19224	Sterimol/B3: 4.06133
Sterimol/B4: 5.25046	Sterimol/L: 21.0779

Surface and Volume Properties
Accessible surface: 637.877	Positive charged surface: 362.781	Negative charged surface: 275.097	Volume: 358
Hydrophobic surface: 533.418	Hydrophilic surface: 104.459

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.