MMsINC Database Search


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MMsINC code: MMs01846596

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)c1ccc(cc1)C

InChI:

InChI=1/C22H22N4O/c1-4-11-26-21-18(13-17-10-7-15(3)12-19(17)23-21)20(25-26)24-22(27)16-8-5-14(2)6-9-16/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)=86.3085 kcal/mol

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

Topological Properties
Globularity: 0.0140322	Sterimol/B1: 2.15286	Sterimol/B2: 2.45722	Sterimol/B3: 3.24238
Sterimol/B4: 11.2898	Sterimol/L: 18.9633

Surface and Volume Properties
Accessible surface: 665.556	Positive charged surface: 409.581	Negative charged surface: 245.126	Volume: 358.75
Hydrophobic surface: 574.739	Hydrophilic surface: 90.817

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.