MMsINC Database Search


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MMsINC code: MMs01969439

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(CCc3ccccc3)c(C)c(c12)C)C

InChI:

InChI=1/C22H27N5O/c1-16-17(2)27(10-9-19-7-5-4-6-8-19)22-20(16)21(23-15-24-22)26-13-11-25(12-14-26)18(3)28/h4-8,15H,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.015 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -4.47339	SlogP: 3.22571	Reactive groups: 0

Topological Properties
Globularity: 0.0399514	Sterimol/B1: 2.59393	Sterimol/B2: 3.48471	Sterimol/B3: 4.01478
Sterimol/B4: 7.77577	Sterimol/L: 20.7065

Surface and Volume Properties
Accessible surface: 661.161	Positive charged surface: 458.08	Negative charged surface: 199.723	Volume: 380.625
Hydrophobic surface: 561.125	Hydrophilic surface: 100.036

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.