MMsINC Database Search


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MMsINC code: MMs00352790

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccccc1)CCCC

InChI:

InChI=1/C20H22N6O2/c1-2-3-13-18(27)22-17-12-8-7-11-16(17)20-23-25-26(24-20)14-19(28)21-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,21,28)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3685 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -5.35322	SlogP: 3.3739	Reactive groups: 0

Topological Properties
Globularity: 0.052672	Sterimol/B1: 2.51	Sterimol/B2: 4.21347	Sterimol/B3: 4.444
Sterimol/B4: 9.64158	Sterimol/L: 20.5355

Surface and Volume Properties
Accessible surface: 694.675	Positive charged surface: 431.677	Negative charged surface: 262.998	Volume: 362.125
Hydrophobic surface: 548.176	Hydrophilic surface: 146.499

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.