MMsINC Database Search


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MMsINC code: MMs01883173

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)CCCC

InChI:

InChI=1/C18H22N4O/c1-3-5-10-16(23)20-17-14-12-13-8-6-7-9-15(13)19-18(14)22(21-17)11-4-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.012 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.66911	SlogP: 4.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0204809	Sterimol/B1: 2.79579	Sterimol/B2: 2.81803	Sterimol/B3: 5.99168
Sterimol/B4: 6.9748	Sterimol/L: 18.3482

Surface and Volume Properties
Accessible surface: 621.336	Positive charged surface: 425.458	Negative charged surface: 184.242	Volume: 315.625
Hydrophobic surface: 497.145	Hydrophilic surface: 124.191

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.