MMsINC Database Search


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MMsINC code: MMs01851742

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0331 kcal/mol

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

Topological Properties
Globularity: 0.0383759	Sterimol/B1: 2.10965	Sterimol/B2: 2.4067	Sterimol/B3: 4.26239
Sterimol/B4: 12.0525	Sterimol/L: 16.5115

Surface and Volume Properties
Accessible surface: 610.757	Positive charged surface: 420.615	Negative charged surface: 179.967	Volume: 315.375
Hydrophobic surface: 491.865	Hydrophilic surface: 118.892

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.