MMsINC Database Search


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MMsINC code: MMs03952891

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(C=CC=C1)\C(=C\c1ccc(N(C)C)cc1)\C(=O)NCc1ncccc1

InChI:

InChI=1/C22H22N4O2/c1-25(2)19-11-9-17(10-12-19)15-20(26-14-6-4-8-21(26)27)22(28)24-16-18-7-3-5-13-23-18/h3-15H,16H2,1-2H3,(H,24,28)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.243 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.68628	SlogP: 2.9834	Reactive groups: 0

Topological Properties
Globularity: 0.11029	Sterimol/B1: 2.4254	Sterimol/B2: 3.14771	Sterimol/B3: 5.46817
Sterimol/B4: 9.34016	Sterimol/L: 16.3341

Surface and Volume Properties
Accessible surface: 632.655	Positive charged surface: 423.466	Negative charged surface: 209.188	Volume: 368.75
Hydrophobic surface: 567.385	Hydrophilic surface: 65.27

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.