MMsINC Database Search


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MMsINC code: MMs01249716

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(CCCNC(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)C

InChI:

InChI=1/C22H23N5O2/c1-29-13-7-12-24-22(28)18-19-21(26-17-11-6-5-10-16(17)25-19)27(20(18)23)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14,23H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.667 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.83699	SlogP: 3.2477	Reactive groups: 0

Topological Properties
Globularity: 0.110225	Sterimol/B1: 3.19903	Sterimol/B2: 5.77388	Sterimol/B3: 6.70299
Sterimol/B4: 7.6992	Sterimol/L: 16.8703

Surface and Volume Properties
Accessible surface: 691.05	Positive charged surface: 466.272	Negative charged surface: 224.778	Volume: 380.875
Hydrophobic surface: 556.305	Hydrophilic surface: 134.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.