MMsINC Database Search


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MMsINC code: MMs01005975

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C22H23N5O/c1-13-10-14(2)12-17(11-13)25-20(28)8-7-18-15(3)24-22-19-6-5-9-23-21(19)26-27(22)16(18)4/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.927 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.76006	SlogP: 4.80404	Reactive groups: 0

Topological Properties
Globularity: 0.0398901	Sterimol/B1: 2.49156	Sterimol/B2: 2.51662	Sterimol/B3: 5.00899
Sterimol/B4: 6.70208	Sterimol/L: 20.5957

Surface and Volume Properties
Accessible surface: 669.54	Positive charged surface: 409.442	Negative charged surface: 254.345	Volume: 367.875
Hydrophobic surface: 565.273	Hydrophilic surface: 104.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.