MMsINC Database Search


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MMsINC code: MMs02800238

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)Cn1c2nc(C)c(N)cc2nc1C

InChI:

InChI=1/C22H22N4O/c1-14-20(23)12-21-22(24-14)26(15(2)25-21)13-16-4-6-17(7-5-16)18-8-10-19(27-3)11-9-18/h4-12H,13,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.837 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.94873	SlogP: 4.62064	Reactive groups: 0

Topological Properties
Globularity: 0.0673126	Sterimol/B1: 2.1967	Sterimol/B2: 3.14998	Sterimol/B3: 4.8756
Sterimol/B4: 8.99762	Sterimol/L: 18.5675

Surface and Volume Properties
Accessible surface: 629.636	Positive charged surface: 409.174	Negative charged surface: 210.571	Volume: 356.875
Hydrophobic surface: 527.934	Hydrophilic surface: 101.702

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.