MMsINC Database Search


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MMsINC code: MMs02613985

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCC2)-c2ncccc2)CC1)c1cccnc1

InChI:

InChI=1/C22H22N6O/c29-22(16-6-5-9-23-14-16)28-13-8-18-17(15-28)21(27-11-3-4-12-27)26-20(25-18)19-7-1-2-10-24-19/h1-2,5-7,9-10,14H,3-4,8,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.496 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -3.3618	SlogP: 2.99867	Reactive groups: 0

Topological Properties
Globularity: 0.110106	Sterimol/B1: 3.41415	Sterimol/B2: 3.69978	Sterimol/B3: 4.88961
Sterimol/B4: 8.05619	Sterimol/L: 16.6863

Surface and Volume Properties
Accessible surface: 645.497	Positive charged surface: 474.37	Negative charged surface: 171.127	Volume: 366.75
Hydrophobic surface: 555.709	Hydrophilic surface: 89.788

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.