MMsINC Database Search


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MMsINC code: MMs01829433

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(NCCCCC)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C23H25N5O/c1-3-4-7-14-25-23(29)19-20-22(27-18-9-6-5-8-17(18)26-20)28(21(19)24)16-12-10-15(2)11-13-16/h5-6,8-13H,3-4,7,14,24H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.044 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -6.58188	SlogP: 4.38432	Reactive groups: 0

Topological Properties
Globularity: 0.0450177	Sterimol/B1: 2.80344	Sterimol/B2: 4.92177	Sterimol/B3: 5.00085
Sterimol/B4: 9.34622	Sterimol/L: 19.6904

Surface and Volume Properties
Accessible surface: 717.792	Positive charged surface: 466.298	Negative charged surface: 251.494	Volume: 388.875
Hydrophobic surface: 569.937	Hydrophilic surface: 147.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.