MMsINC Database Search


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MMsINC code: MMs01947101

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C22H21N5O2/c1-3-12-27-20(23)18(19-21(27)26-16-10-6-5-9-15(16)25-19)22(28)24-13-14-8-4-7-11-17(14)29-2/h3-11H,1,12-13,23H2,2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.888 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.03919	SlogP: 3.8241	Reactive groups: 0

Topological Properties
Globularity: 0.10896	Sterimol/B1: 3.76566	Sterimol/B2: 3.88359	Sterimol/B3: 5.36886
Sterimol/B4: 9.75045	Sterimol/L: 15.3949

Surface and Volume Properties
Accessible surface: 689.28	Positive charged surface: 437.418	Negative charged surface: 251.862	Volume: 371
Hydrophobic surface: 505.591	Hydrophilic surface: 183.689

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.