MMsINC Database Search


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MMsINC code: MMs00874559

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(CCN(CCOC)c1ncnc2n(ncc12)-c1cc(ccc1)C)C

InChI:

InChI=1/C18H23N5O2/c1-14-5-4-6-15(11-14)23-18-16(12-21-23)17(19-13-20-18)22(7-9-24-2)8-10-25-3/h4-6,11-13H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.408 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -4.0507	SlogP: 2.22312	Reactive groups: 0

Topological Properties
Globularity: 0.0778267	Sterimol/B1: 3.29767	Sterimol/B2: 3.46532	Sterimol/B3: 5.01642
Sterimol/B4: 7.45533	Sterimol/L: 17.5156

Surface and Volume Properties
Accessible surface: 611.324	Positive charged surface: 480.846	Negative charged surface: 127.424	Volume: 335.375
Hydrophobic surface: 537.96	Hydrophilic surface: 73.364

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.