MMsINC Database Search


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MMsINC code: MMs00248631

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C20H22N6O2/c1-3-14-9-11-15(12-10-14)21-19(28)13-26-24-20(23-25-26)16-7-5-6-8-17(16)22-18(27)4-2/h5-12H,3-4,13H2,1-2H3,(H,21,28)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.045 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -5.31192	SlogP: 3.15607	Reactive groups: 0

Topological Properties
Globularity: 0.0666722	Sterimol/B1: 3.42596	Sterimol/B2: 3.95857	Sterimol/B3: 5.31737
Sterimol/B4: 7.55526	Sterimol/L: 19.2837

Surface and Volume Properties
Accessible surface: 683.672	Positive charged surface: 428.16	Negative charged surface: 255.512	Volume: 360.75
Hydrophobic surface: 515.139	Hydrophilic surface: 168.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.