MMsINC Database Search


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MMsINC code: MMs01848624

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O(CC)c1ccccc1Nc1nc(ncc1C(OCC)=O)-n1nc(cc1C)C

InChI:

InChI=1/C20H23N5O3/c1-5-27-17-10-8-7-9-16(17)22-18-15(19(26)28-6-2)12-21-20(23-18)25-14(4)11-13(3)24-25/h7-12H,5-6H2,1-4H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.362 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -4.68828	SlogP: 3.59814	Reactive groups: 0

Topological Properties
Globularity: 0.0320162	Sterimol/B1: 2.41043	Sterimol/B2: 4.06324	Sterimol/B3: 4.22796
Sterimol/B4: 10.4109	Sterimol/L: 16.0134

Surface and Volume Properties
Accessible surface: 691.352	Positive charged surface: 488.629	Negative charged surface: 202.724	Volume: 366.875
Hydrophobic surface: 570.249	Hydrophilic surface: 121.103

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.