MMsINC Database Search


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MMsINC code: MMs01005963

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(Nc1ccc(cc1)CC)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C22H23N5O/c1-4-16-7-9-17(10-8-16)25-20(28)12-11-18-14(2)24-22-19-6-5-13-23-21(19)26-27(22)15(18)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)=116.372 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.80136	SlogP: 4.74957	Reactive groups: 0

Topological Properties
Globularity: 0.0292215	Sterimol/B1: 2.82571	Sterimol/B2: 3.38528	Sterimol/B3: 3.8542
Sterimol/B4: 5.96753	Sterimol/L: 22.1352

Surface and Volume Properties
Accessible surface: 679.643	Positive charged surface: 413.705	Negative charged surface: 259.701	Volume: 369.125
Hydrophobic surface: 548.045	Hydrophilic surface: 131.598

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.