MMsINC Database Search


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MMsINC code: MMs03372522

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O1CCN(CC1)CCc1nc(NCc2ncccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H23N5O/c1-2-7-18-17(6-1)20(22-15-16-5-3-4-9-21-16)24-19(23-18)8-10-25-11-13-26-14-12-25/h1-7,9H,8,10-15H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4334 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -2.96104	SlogP: 2.77797	Reactive groups: 0

Topological Properties
Globularity: 0.0623612	Sterimol/B1: 3.34841	Sterimol/B2: 3.37719	Sterimol/B3: 3.71253
Sterimol/B4: 9.63979	Sterimol/L: 16.9837

Surface and Volume Properties
Accessible surface: 648.342	Positive charged surface: 476.404	Negative charged surface: 166.402	Volume: 346.875
Hydrophobic surface: 577.2	Hydrophilic surface: 71.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03372523
PUBCHEM-ZINC05757278