MMsINC Database Search


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MMsINC code: MMs01249728

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O(CC)c1ccccc1-n1c2nc3c(nc2c(C(=O)NCCOC)c1N)cccc3

InChI:

InChI=1/C22H23N5O3/c1-3-30-17-11-7-6-10-16(17)27-20(23)18(22(28)24-12-13-29-2)19-21(27)26-15-9-5-4-8-14(15)25-19/h4-11H,3,12-13,23H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.189 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -5.06877	SlogP: 2.9308	Reactive groups: 0

Topological Properties
Globularity: 0.204365	Sterimol/B1: 2.01236	Sterimol/B2: 3.59178	Sterimol/B3: 8.64288
Sterimol/B4: 9.6161	Sterimol/L: 15.9157

Surface and Volume Properties
Accessible surface: 724.748	Positive charged surface: 500.436	Negative charged surface: 224.312	Volume: 388.5
Hydrophobic surface: 567.882	Hydrophilic surface: 156.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.