MMsINC Database Search


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MMsINC code: MMs03399443

Type: Neutral
Formula: C₁₄H₂₂N₄O

SMILES:

OC(C(n1c2ncncc2nc1)CCCCCC)C

InChI:

InChI=1/C14H22N4O/c1-3-4-5-6-7-13(11(2)19)18-10-17-12-8-15-9-16-14(12)18/h8-11,13,19H,3-7H2,1-2H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9444 kcal/mol

Physical Properties
Molecular Weight: 262.357 g/mol	logS: -4.08048	SlogP: 2.8141	Reactive groups: 0

Topological Properties
Globularity: 0.113145	Sterimol/B1: 3.85749	Sterimol/B2: 4.25739	Sterimol/B3: 4.96711
Sterimol/B4: 5.98847	Sterimol/L: 14.3104

Surface and Volume Properties
Accessible surface: 529.376	Positive charged surface: 410.318	Negative charged surface: 119.058	Volume: 271.5
Hydrophobic surface: 361.746	Hydrophilic surface: 167.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.