MMsINC Database Search


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MMsINC code: MMs01825691

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CCCC)c1ccc(cc1)\C=N\N1C=Nc2c([nH]c3c2cc(cc3)C)C1=O

InChI:

InChI=1/C22H22N4O2/c1-3-4-11-28-17-8-6-16(7-9-17)13-24-26-14-23-20-18-12-15(2)5-10-19(18)25-21(20)22(26)27/h5-10,12-14,25H,3-4,11H2,1-2H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.024 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.0002	SlogP: 4.80492	Reactive groups: 0

Topological Properties
Globularity: 0.00396624	Sterimol/B1: 2.41078	Sterimol/B2: 2.4993	Sterimol/B3: 3.60508
Sterimol/B4: 5.85818	Sterimol/L: 24.0399

Surface and Volume Properties
Accessible surface: 694.694	Positive charged surface: 438.682	Negative charged surface: 250.029	Volume: 365.25
Hydrophobic surface: 531.354	Hydrophilic surface: 163.34

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.