MMsINC Database Search


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MMsINC code: MMs01809448

Type: Neutral
Formula: C₂₂H₂₅N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCNC=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C

InChI:

InChI=1/C22H25N5O2/c1-13-10-14(2)24-21-20(13)22-25-15(3)11-19(27(22)26-21)23-9-8-16-6-7-17(28-4)18(12-16)29-5/h6-7,10-12,23H,8-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.799 kcal/mol

Physical Properties
Molecular Weight: 391.475 g/mol	logS: -5.57534	SlogP: 3.80201	Reactive groups: 0

Topological Properties
Globularity: 0.0667907	Sterimol/B1: 4.07904	Sterimol/B2: 4.18709	Sterimol/B3: 5.33792
Sterimol/B4: 7.11156	Sterimol/L: 20.7335

Surface and Volume Properties
Accessible surface: 711.828	Positive charged surface: 504.375	Negative charged surface: 202.166	Volume: 387
Hydrophobic surface: 618.424	Hydrophilic surface: 93.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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.