MMsINC Database Search


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MMsINC code: MMs00996941

Type: Neutral
Formula: C₂₂H₂₀N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(-n3ccnc3)n(c12)Cc1cc2c(cc1C)cccc2)C

InChI:

InChI=1/C22H20N6O2/c1-14-10-15-6-4-5-7-16(15)11-17(14)12-28-18-19(24-21(28)27-9-8-23-13-27)25(2)22(30)26(3)20(18)29/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5294 kcal/mol

Physical Properties
Molecular Weight: 400.442 g/mol	logS: -5.73186	SlogP: 3.48692	Reactive groups: 0

Topological Properties
Globularity: 0.207465	Sterimol/B1: 2.33657	Sterimol/B2: 2.45196	Sterimol/B3: 5.94749
Sterimol/B4: 9.89217	Sterimol/L: 14.618

Surface and Volume Properties
Accessible surface: 621.425	Positive charged surface: 416.664	Negative charged surface: 193.385	Volume: 371
Hydrophobic surface: 503.55	Hydrophilic surface: 117.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.