MMsINC Database Search


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MMsINC code: MMs02046151

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H22N6O/c1-22(2,3)16-11-9-15(10-12-16)21(29)27-26-19-18-13-25-28(20(18)24-14-23-19)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,27,29)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.512 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -7.05095	SlogP: 3.8699	Reactive groups: 0

Topological Properties
Globularity: 0.0147293	Sterimol/B1: 2.40731	Sterimol/B2: 4.38184	Sterimol/B3: 4.47321
Sterimol/B4: 4.81444	Sterimol/L: 21.9205

Surface and Volume Properties
Accessible surface: 676.627	Positive charged surface: 415.575	Negative charged surface: 254.965	Volume: 376.5
Hydrophobic surface: 495.523	Hydrophilic surface: 181.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.