MMsINC Database Search


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MMsINC code: MMs00960964

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCc1cccnc1)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C23H23N5O/c1-16-20(10-11-23(29)25-15-18-7-6-12-24-14-18)17(2)28-22(26-16)13-21(27-28)19-8-4-3-5-9-19/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4824 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.0677	SlogP: 4.6451	Reactive groups: 0

Topological Properties
Globularity: 0.0557021	Sterimol/B1: 2.42717	Sterimol/B2: 3.81094	Sterimol/B3: 4.67408
Sterimol/B4: 8.11181	Sterimol/L: 21.484

Surface and Volume Properties
Accessible surface: 702.415	Positive charged surface: 428.198	Negative charged surface: 274.217	Volume: 383.125
Hydrophobic surface: 598.678	Hydrophilic surface: 103.737

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.