MMsINC Database Search


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MMsINC code: MMs02613970

Type: Neutral
Formula: C₂₂H₂₂N₆O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1cccnc1)-c1ncccc1

InChI:

InChI=1/C22H22N6O2/c29-22(16-4-3-7-23-14-16)28-9-6-18-17(15-28)21(27-10-12-30-13-11-27)26-20(25-18)19-5-1-2-8-24-19/h1-5,7-8,14H,6,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.456 kcal/mol

Physical Properties
Molecular Weight: 402.458 g/mol	logS: -3.1009	SlogP: 2.23507	Reactive groups: 0

Topological Properties
Globularity: 0.123962	Sterimol/B1: 3.5136	Sterimol/B2: 4.19273	Sterimol/B3: 4.86366
Sterimol/B4: 7.69876	Sterimol/L: 16.6815

Surface and Volume Properties
Accessible surface: 647.35	Positive charged surface: 485.789	Negative charged surface: 161.561	Volume: 377.375
Hydrophobic surface: 548.209	Hydrophilic surface: 99.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.