MMsINC Database Search


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MMsINC code: MMs01922944

Type: Neutral
Formula: C₁₈H₃₂N₄O₃

SMILES:

O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C\NCCCN(CC)CC

InChI:

InChI=1/C18H32N4O3/c1-4-7-8-9-13-22-17(24)15(16(23)20-18(22)25)14-19-11-10-12-21(5-2)6-3/h14,19H,4-13H2,1-3H3,(H,20,23,25)/b15-14-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.8421 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.29962	SlogP: 1.8505	Reactive groups: 0

Topological Properties
Globularity: 0.0560919	Sterimol/B1: 2.3115	Sterimol/B2: 2.76283	Sterimol/B3: 5.19852
Sterimol/B4: 10.9686	Sterimol/L: 18.0487

Surface and Volume Properties
Accessible surface: 699.582	Positive charged surface: 520.318	Negative charged surface: 179.264	Volume: 363.75
Hydrophobic surface: 485.018	Hydrophilic surface: 214.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01922946
IBS-ZINC05111219