MMsINC Database Search


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MMsINC code: MMs00706546

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(NCc1ccccc1)c1c2nc3c(nc2n(CCCC)c1N)cccc3

InChI:

InChI=1/C22H23N5O/c1-2-3-13-27-20(23)18(22(28)24-14-15-9-5-4-6-10-15)19-21(27)26-17-12-8-7-11-16(17)25-19/h4-12H,2-3,13-14,23H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3357 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.53678	SlogP: 4.4296	Reactive groups: 0

Topological Properties
Globularity: 0.133495	Sterimol/B1: 2.21453	Sterimol/B2: 2.44546	Sterimol/B3: 6.59801
Sterimol/B4: 11.9543	Sterimol/L: 15.097

Surface and Volume Properties
Accessible surface: 691.289	Positive charged surface: 434.412	Negative charged surface: 256.877	Volume: 371.5
Hydrophobic surface: 538.89	Hydrophilic surface: 152.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.