MMsINC Database Search


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MMsINC code: MMs00553321

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C(N(O)c1nc(nc(c1)-c1ccccc1)-c1ccccc1)NCCCC

InChI:

InChI=1/C21H22N4O2/c1-2-3-14-22-21(26)25(27)19-15-18(16-10-6-4-7-11-16)23-20(24-19)17-12-8-5-9-13-17/h4-13,15,27H,2-3,14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5159 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -6.57074	SlogP: 4.5159	Reactive groups: 0

Topological Properties
Globularity: 0.00613472	Sterimol/B1: 2.37521	Sterimol/B2: 2.37645	Sterimol/B3: 5.50792
Sterimol/B4: 8.90366	Sterimol/L: 19.3687

Surface and Volume Properties
Accessible surface: 665.478	Positive charged surface: 394.208	Negative charged surface: 259.346	Volume: 357
Hydrophobic surface: 531.418	Hydrophilic surface: 134.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.