MMsINC Database Search


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MMsINC code: MMs01850787

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCC

InChI:

InChI=1/C21H20N4O2/c1-3-12-25-20-17(13-15-6-4-5-7-18(15)22-20)19(24-25)23-21(26)14-8-10-16(27-2)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9862 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.24782	SlogP: 4.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0142193	Sterimol/B1: 2.27557	Sterimol/B2: 2.46184	Sterimol/B3: 3.26459
Sterimol/B4: 11.3992	Sterimol/L: 17.9912

Surface and Volume Properties
Accessible surface: 646.99	Positive charged surface: 416.993	Negative charged surface: 219.63	Volume: 346.875
Hydrophobic surface: 543.211	Hydrophilic surface: 103.779

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.