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MMsINC code: MMs01835673

Type: Neutral
Formula: C₁₇H₂₂N₆O₂

SMILES:

O(CCNC(=O)c1c2nc3c(nc2n(CCCN)c1N)cccc3)C

InChI:

InChI=1/C17H22N6O2/c1-25-10-8-20-17(24)13-14-16(23(15(13)19)9-4-7-18)22-12-6-3-2-5-11(12)21-14/h2-3,5-6H,4,7-10,18-19H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2236 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -2.76045	SlogP: 1.1581	Reactive groups: 0

Topological Properties
Globularity: 0.151617	Sterimol/B1: 2.12452	Sterimol/B2: 5.38677	Sterimol/B3: 6.88978
Sterimol/B4: 8.08504	Sterimol/L: 14.845

Surface and Volume Properties
Accessible surface: 637.995	Positive charged surface: 477.757	Negative charged surface: 160.238	Volume: 331.375
Hydrophobic surface: 440.969	Hydrophilic surface: 197.026

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01835674
IBS-ZINC02335055