MMsINC Database Search


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MMsINC code: MMs03552119

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O1c2c(cc(cc2)C)/C(=N/Nc2nc(cc(n2)C)C)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O/c1-14-5-8-18(9-6-14)22-13-20(19-11-15(2)7-10-21(19)28-22)26-27-23-24-16(3)12-17(4)25-23/h5-13H,1-4H3,(H,24,25,27)/b26-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.316 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -7.24363	SlogP: 4.95998	Reactive groups: 0

Topological Properties
Globularity: 0.0183783	Sterimol/B1: 3.37771	Sterimol/B2: 3.42449	Sterimol/B3: 4.45252
Sterimol/B4: 8.83644	Sterimol/L: 19.1777

Surface and Volume Properties
Accessible surface: 681.503	Positive charged surface: 414.714	Negative charged surface: 266.789	Volume: 371.625
Hydrophobic surface: 629.344	Hydrophilic surface: 52.159

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.