MMsINC Database Search


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MMsINC code: MMs03468563

Type: Neutral
Formula: C₁₆H₂₄N₄O₃

SMILES:

O1C(CCC1n1c2ncnc(OCCCCCC)c2nc1)CO

InChI:

InChI=1/C16H24N4O3/c1-2-3-4-5-8-22-16-14-15(17-10-18-16)20(11-19-14)13-7-6-12(9-21)23-13/h10-13,21H,2-9H2,1H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6969 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -4.17544	SlogP: 2.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0214244	Sterimol/B1: 3.03773	Sterimol/B2: 3.13223	Sterimol/B3: 3.4359
Sterimol/B4: 6.42582	Sterimol/L: 20.9883

Surface and Volume Properties
Accessible surface: 624.083	Positive charged surface: 507.022	Negative charged surface: 117.06	Volume: 314.625
Hydrophobic surface: 446.057	Hydrophilic surface: 178.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.