MMsINC Database Search


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MMsINC code: MMs01861528

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

O(CC)c1cc2c3ncnc(NCCCOCCCC)c3[nH]c2cc1

InChI:

InChI=1/C19H26N4O2/c1-3-5-10-24-11-6-9-20-19-18-17(21-13-22-19)15-12-14(25-4-2)7-8-16(15)23-18/h7-8,12-13,23H,3-6,9-11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7672 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -4.26704	SlogP: 4.1285	Reactive groups: 0

Topological Properties
Globularity: 0.00677586	Sterimol/B1: 2.37549	Sterimol/B2: 2.37591	Sterimol/B3: 2.715
Sterimol/B4: 7.4381	Sterimol/L: 24.8171

Surface and Volume Properties
Accessible surface: 685.485	Positive charged surface: 522.328	Negative charged surface: 157.744	Volume: 352.75
Hydrophobic surface: 520.376	Hydrophilic surface: 165.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.