MMsINC Database Search


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MMsINC code: MMs01058211

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C18H21N5O2/c1-24-12-7-8-14(25-2)13(10-12)21-17-16-18(20-11-19-17)23-9-5-3-4-6-15(23)22-16/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.687 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.01929	SlogP: 3.57987	Reactive groups: 0

Topological Properties
Globularity: 0.0238725	Sterimol/B1: 2.54118	Sterimol/B2: 2.78093	Sterimol/B3: 3.39002
Sterimol/B4: 8.7922	Sterimol/L: 16.8357

Surface and Volume Properties
Accessible surface: 594.266	Positive charged surface: 487.52	Negative charged surface: 106.747	Volume: 322.625
Hydrophobic surface: 491.761	Hydrophilic surface: 102.505

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: no related molecules available.