MMsINC Database Search


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MMsINC code: MMs01868848

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)CCCC)c1ncccc1

InChI:

InChI=1/C21H21N5O/c1-3-4-12-26-20-16(13-15-9-7-8-14(2)18(15)23-20)19(25-26)24-21(27)17-10-5-6-11-22-17/h5-11,13H,3-4,12H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5488 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.76791	SlogP: 4.60672	Reactive groups: 0

Topological Properties
Globularity: 0.0310487	Sterimol/B1: 2.12846	Sterimol/B2: 2.33616	Sterimol/B3: 4.36606
Sterimol/B4: 12.1054	Sterimol/L: 17.292

Surface and Volume Properties
Accessible surface: 649.865	Positive charged surface: 429.139	Negative charged surface: 210.889	Volume: 352.5
Hydrophobic surface: 542.413	Hydrophilic surface: 107.452

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.