MMsINC Database Search


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MMsINC code: MMs01064948

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O(CC)c1ccccc1CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C18H21N5O/c1-2-24-14-8-4-3-7-13(14)11-19-17-16-18(21-12-20-17)23-10-6-5-9-15(23)22-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7652 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.03839	SlogP: 3.70617	Reactive groups: 0

Topological Properties
Globularity: 0.147575	Sterimol/B1: 2.44359	Sterimol/B2: 4.16311	Sterimol/B3: 5.62976
Sterimol/B4: 8.15733	Sterimol/L: 16.0344

Surface and Volume Properties
Accessible surface: 605.34	Positive charged surface: 464.655	Negative charged surface: 140.685	Volume: 316.875
Hydrophobic surface: 483.242	Hydrophilic surface: 122.098

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: no related molecules available.