MMsINC Database Search


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MMsINC code: MMs00265182

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O1CCN(CC1)CCn1c2c(nc1NCc1ccncc1)cccc2

InChI:

InChI=1/C19H23N5O/c1-2-4-18-17(3-1)22-19(21-15-16-5-7-20-8-6-16)24(18)10-9-23-11-13-25-14-12-23/h1-8H,9-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8945 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -2.79592	SlogP: 2.9084	Reactive groups: 0

Topological Properties
Globularity: 0.107328	Sterimol/B1: 2.51438	Sterimol/B2: 3.16643	Sterimol/B3: 4.09352
Sterimol/B4: 11.4386	Sterimol/L: 14.032

Surface and Volume Properties
Accessible surface: 625.57	Positive charged surface: 474.77	Negative charged surface: 150.8	Volume: 336.75
Hydrophobic surface: 553.008	Hydrophilic surface: 72.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00265183
ASINEX-ZINC02204068