MMsINC Database Search


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MMsINC code: MMs01953704

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

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

InChI:

InChI=1/C20H26N4O/c1-6-7-10-24-18-15(17(23-24)22-19(25)20(3,4)5)12-14-9-8-13(2)11-16(14)21-18/h8-9,11-12H,6-7,10H2,1-5H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0605 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -6.03135	SlogP: 4.94402	Reactive groups: 0

Topological Properties
Globularity: 0.0550821	Sterimol/B1: 2.45333	Sterimol/B2: 2.63257	Sterimol/B3: 4.48111
Sterimol/B4: 11.8912	Sterimol/L: 16.6055

Surface and Volume Properties
Accessible surface: 649.49	Positive charged surface: 438.561	Negative charged surface: 200.752	Volume: 351.5
Hydrophobic surface: 521.097	Hydrophilic surface: 128.393

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.