MMsINC Database Search


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MMsINC code: MMs01747510

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)CCC

InChI:

InChI=1/C18H22N4O/c1-4-6-16(23)20-17-14-11-13-10-12(3)7-8-15(13)19-18(14)22(21-17)9-5-2/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.682 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.62781	SlogP: 4.30792	Reactive groups: 0

Topological Properties
Globularity: 0.0237473	Sterimol/B1: 2.75414	Sterimol/B2: 2.8838	Sterimol/B3: 3.74431
Sterimol/B4: 9.56401	Sterimol/L: 17.4508

Surface and Volume Properties
Accessible surface: 611.441	Positive charged surface: 418.791	Negative charged surface: 182.131	Volume: 314.5
Hydrophobic surface: 489.397	Hydrophilic surface: 122.044

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.