MMsINC Database Search


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MMsINC code: MMs02610778

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1533 kcal/mol

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

Topological Properties
Globularity: 0.0382747	Sterimol/B1: 3.43856	Sterimol/B2: 3.93094	Sterimol/B3: 5.16891
Sterimol/B4: 8.98926	Sterimol/L: 16.8865

Surface and Volume Properties
Accessible surface: 624.306	Positive charged surface: 475.582	Negative charged surface: 137.653	Volume: 356.5
Hydrophobic surface: 542.443	Hydrophilic surface: 81.863

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.