MMsINC Database Search


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MMsINC code: MMs00344065

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3)CC)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6515 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.54641	SlogP: 4.19672	Reactive groups: 0

Topological Properties
Globularity: 0.00951557	Sterimol/B1: 2.05234	Sterimol/B2: 2.50591	Sterimol/B3: 3.45695
Sterimol/B4: 9.49812	Sterimol/L: 20.4967

Surface and Volume Properties
Accessible surface: 656.563	Positive charged surface: 407.635	Negative charged surface: 239.091	Volume: 349.375
Hydrophobic surface: 548.188	Hydrophilic surface: 108.375

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.