MMsINC Database Search


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MMsINC code: MMs01025949

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9939 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.68502	SlogP: 3.86824	Reactive groups: 0

Topological Properties
Globularity: 0.0617592	Sterimol/B1: 3.19196	Sterimol/B2: 4.6001	Sterimol/B3: 5.23903
Sterimol/B4: 5.30567	Sterimol/L: 19.0279

Surface and Volume Properties
Accessible surface: 650.538	Positive charged surface: 397.123	Negative charged surface: 253.414	Volume: 363
Hydrophobic surface: 550.783	Hydrophilic surface: 99.755

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.