MMsINC Database Search


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MMsINC code: MMs02613889

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1cccnc1

InChI:

InChI=1/C22H22N6O/c29-22(17-4-3-8-24-14-17)28-13-7-19-18(15-28)21(27-11-1-2-12-27)26-20(25-19)16-5-9-23-10-6-16/h3-6,8-10,14H,1-2,7,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.594 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -3.393	SlogP: 2.99867	Reactive groups: 0

Topological Properties
Globularity: 0.110644	Sterimol/B1: 3.69127	Sterimol/B2: 4.27613	Sterimol/B3: 4.89699
Sterimol/B4: 6.772	Sterimol/L: 15.9646

Surface and Volume Properties
Accessible surface: 628.511	Positive charged surface: 481.318	Negative charged surface: 142.272	Volume: 368.875
Hydrophobic surface: 534.626	Hydrophilic surface: 93.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.