MMsINC Database Search


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MMsINC code: MMs01729276

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc(C)c(C)c(n2)C)cc1

InChI:

InChI=1/C18H21N5O/c1-6-24-14-7-8-16-15(9-14)13(5)21-18(22-16)23-17-19-11(3)10(2)12(4)20-17/h7-9H,6H2,1-5H3,(H,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4483 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -5.33931	SlogP: 3.79578	Reactive groups: 0

Topological Properties
Globularity: 0.0108313	Sterimol/B1: 2.37505	Sterimol/B2: 2.51306	Sterimol/B3: 2.75328
Sterimol/B4: 8.17647	Sterimol/L: 17.5969

Surface and Volume Properties
Accessible surface: 597.098	Positive charged surface: 400.771	Negative charged surface: 190.918	Volume: 321.125
Hydrophobic surface: 479.808	Hydrophilic surface: 117.29

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.