MMsINC Database Search


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MMsINC code: MMs01953752

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)c1ccccc1C

InChI:

InChI=1/C22H22N4O/c1-4-11-26-21-18(13-16-12-14(2)9-10-19(16)23-21)20(25-26)24-22(27)17-8-6-5-7-15(17)3/h5-10,12-13H,4,11H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7105 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -7.14528	SlogP: 5.13004	Reactive groups: 0

Topological Properties
Globularity: 0.019577	Sterimol/B1: 1.99262	Sterimol/B2: 2.46216	Sterimol/B3: 3.23029
Sterimol/B4: 11.7964	Sterimol/L: 17.1702

Surface and Volume Properties
Accessible surface: 656.31	Positive charged surface: 411.476	Negative charged surface: 234.708	Volume: 358.25
Hydrophobic surface: 576.706	Hydrophilic surface: 79.604

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.