MMsINC Database Search


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MMsINC code: MMs01867130

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3)CCC)c1ccccc1

InChI:

InChI=1/C21H20N4O2/c1-2-12-25-21-17(13-15-8-6-7-11-18(15)22-21)20(24-25)23-19(26)14-27-16-9-4-3-5-10-16/h3-11,13H,2,12,14H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8444 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.27426	SlogP: 4.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0118891	Sterimol/B1: 2.12975	Sterimol/B2: 2.45178	Sterimol/B3: 3.21542
Sterimol/B4: 11.2411	Sterimol/L: 19.4371

Surface and Volume Properties
Accessible surface: 666.63	Positive charged surface: 412.402	Negative charged surface: 243.379	Volume: 348.875
Hydrophobic surface: 557.22	Hydrophilic surface: 109.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.