MMsINC Database Search


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MMsINC code: MMs01859581

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCCC

InChI:

InChI=1/C20H20N4O2/c1-3-4-9-24-19-15(12-14-8-7-13(2)11-16(14)21-19)18(23-24)22-20(25)17-6-5-10-26-17/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2676 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -6.93815	SlogP: 4.80472	Reactive groups: 0

Topological Properties
Globularity: 0.0329391	Sterimol/B1: 2.11357	Sterimol/B2: 2.46372	Sterimol/B3: 4.32438
Sterimol/B4: 11.8473	Sterimol/L: 17.7589

Surface and Volume Properties
Accessible surface: 651.785	Positive charged surface: 397.234	Negative charged surface: 243.168	Volume: 339.125
Hydrophobic surface: 541.487	Hydrophilic surface: 110.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.