MMsINC Database Search


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MMsINC code: MMs02887980

Type: Neutral
Formula: C₂₃H₂₅N₅O₃

SMILES:

O(C)c1cc(-n2c3nc4c(nc3c(C(=O)NCC(C)C)c2N)cccc4)ccc1OC

InChI:

InChI=1/C23H25N5O3/c1-13(2)12-25-23(29)19-20-22(27-16-8-6-5-7-15(16)26-20)28(21(19)24)14-9-10-17(30-3)18(11-14)31-4/h5-11,13H,12,24H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.05 kcal/mol

Physical Properties
Molecular Weight: 419.485 g/mol	logS: -5.38005	SlogP: 3.5589	Reactive groups: 0

Topological Properties
Globularity: 0.123154	Sterimol/B1: 3.02285	Sterimol/B2: 4.46203	Sterimol/B3: 6.43094
Sterimol/B4: 8.89526	Sterimol/L: 18.0159

Surface and Volume Properties
Accessible surface: 731.01	Positive charged surface: 510.452	Negative charged surface: 220.558	Volume: 404.125
Hydrophobic surface: 554.082	Hydrophilic surface: 176.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.