MMsINC Database Search


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MMsINC code: MMs01006063

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(CC)c1ccccc1NC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C22H23N5O2/c1-4-29-19-10-6-5-9-18(19)25-20(28)12-11-16-14(2)24-22-17-8-7-13-23-21(17)26-27(22)15(16)3/h5-10,13H,4,11-12H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.685 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.18981	SlogP: 4.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0566145	Sterimol/B1: 2.07257	Sterimol/B2: 2.71885	Sterimol/B3: 5.744
Sterimol/B4: 8.80925	Sterimol/L: 19.8016

Surface and Volume Properties
Accessible surface: 683.418	Positive charged surface: 432.462	Negative charged surface: 245.495	Volume: 378.125
Hydrophobic surface: 556.933	Hydrophilic surface: 126.485

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.