MMsINC Database Search


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MMsINC code: MMs00645527

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-2-6-18(7-3-1)25-10-12-27(13-11-25)22-23-20-9-5-4-8-19(20)21(24-22)26-14-16-28-17-15-26/h1-9H,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.307 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -5.06431	SlogP: 2.793	Reactive groups: 0

Topological Properties
Globularity: 0.0577869	Sterimol/B1: 3.48437	Sterimol/B2: 3.80585	Sterimol/B3: 4.65864
Sterimol/B4: 7.31063	Sterimol/L: 17.3943

Surface and Volume Properties
Accessible surface: 645.885	Positive charged surface: 476.012	Negative charged surface: 165.786	Volume: 368
Hydrophobic surface: 575.096	Hydrophilic surface: 70.789

Pharmacophoric Properties
Hydrogen bond donors: 0	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.