MMsINC Database Search


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MMsINC code: MMs00406833

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H27N5O/c1-2-6-19(7-3-1)18-26-10-12-28(13-11-26)23-24-21-9-5-4-8-20(21)22(25-23)27-14-16-29-17-15-27/h1-9H,10-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.685 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -5.00835	SlogP: 3.055	Reactive groups: 0

Topological Properties
Globularity: 0.0851267	Sterimol/B1: 2.4459	Sterimol/B2: 4.04481	Sterimol/B3: 5.6618
Sterimol/B4: 7.82708	Sterimol/L: 16.5887

Surface and Volume Properties
Accessible surface: 676.18	Positive charged surface: 506.958	Negative charged surface: 165.77	Volume: 388.625
Hydrophobic surface: 615.171	Hydrophilic surface: 61.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00406834
ASINEX-ZINC04942308