MMsINC Database Search


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MMsINC code: MMs02610659

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O1CCOC12CCN(CC2)c1nc(nc(c1)-c1cccnc1)-c1ccncc1

InChI:

InChI=1/C21H21N5O2/c1-2-17(15-23-7-1)18-14-19(25-20(24-18)16-3-8-22-9-4-16)26-10-5-21(6-11-26)27-12-13-28-21/h1-4,7-9,14-15H,5-6,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.142 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -4.13343	SlogP: 2.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0452874	Sterimol/B1: 3.47124	Sterimol/B2: 3.60324	Sterimol/B3: 4.08923
Sterimol/B4: 10.1633	Sterimol/L: 16.6869

Surface and Volume Properties
Accessible surface: 629.303	Positive charged surface: 473.107	Negative charged surface: 145.125	Volume: 355.75
Hydrophobic surface: 545.501	Hydrophilic surface: 83.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.