MMsINC Database Search


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MMsINC code: MMs01887311

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O=C(\N=C(/Nc1nc(c2cc(ccc2n1)CC)C)\N)c1ccccc1NC

InChI:

InChI=1/C20H22N6O/c1-4-13-9-10-17-15(11-13)12(2)23-20(24-17)26-19(21)25-18(27)14-7-5-6-8-16(14)22-3/h5-11,22H,4H2,1-3H3,(H3,21,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1826 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -6.23443	SlogP: 3.10929	Reactive groups: 0

Topological Properties
Globularity: 0.029012	Sterimol/B1: 2.04553	Sterimol/B2: 2.90375	Sterimol/B3: 4.29429
Sterimol/B4: 8.59242	Sterimol/L: 16.5872

Surface and Volume Properties
Accessible surface: 623.585	Positive charged surface: 433.528	Negative charged surface: 185.51	Volume: 350.75
Hydrophobic surface: 441.572	Hydrophilic surface: 182.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.