MMsINC Database Search


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MMsINC code: MMs02613874

Type: Neutral
Formula: C₂₂H₂₂N₆O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1cccnc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.303 kcal/mol

Physical Properties
Molecular Weight: 402.458 g/mol	logS: -3.1321	SlogP: 2.23507	Reactive groups: 0

Topological Properties
Globularity: 0.127679	Sterimol/B1: 3.65229	Sterimol/B2: 4.47393	Sterimol/B3: 5.4899
Sterimol/B4: 6.42788	Sterimol/L: 16.0705

Surface and Volume Properties
Accessible surface: 632.134	Positive charged surface: 493.361	Negative charged surface: 133.281	Volume: 377.875
Hydrophobic surface: 528.747	Hydrophilic surface: 103.387

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.