MMsINC Database Search


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MMsINC code: MMs00168389

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O(C)c1ccc(Nc2nc(nc(-n3nc(cc3C)C)c2)-c2ccccc2)cc1

InChI:

InChI=1/C22H21N5O/c1-15-13-16(2)27(26-15)21-14-20(23-18-9-11-19(28-3)12-10-18)24-22(25-21)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.303 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -6.04731	SlogP: 4.69834	Reactive groups: 0

Topological Properties
Globularity: 0.0300228	Sterimol/B1: 2.53426	Sterimol/B2: 2.77512	Sterimol/B3: 4.28785
Sterimol/B4: 9.87559	Sterimol/L: 18.371

Surface and Volume Properties
Accessible surface: 651.823	Positive charged surface: 406.35	Negative charged surface: 239.653	Volume: 368.25
Hydrophobic surface: 572.652	Hydrophilic surface: 79.171

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.