MMsINC Database Search


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MMsINC code: MMs03250535

Type: Neutral
Formula: C₁₄H₂₂N₄O₄

SMILES:

O=C1NCCCC1NC(=O)CCC(=O)NC1CCCNC1=O

InChI:

InChI=1/C14H22N4O4/c19-11(17-9-3-1-7-15-13(9)21)5-6-12(20)18-10-4-2-8-16-14(10)22/h9-10H,1-8H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5114 kcal/mol

Physical Properties
Molecular Weight: 310.354 g/mol	logS: -1.14942	SlogP: -1.4438	Reactive groups: 0

Topological Properties
Globularity: 0.0303236	Sterimol/B1: 2.81851	Sterimol/B2: 3.1816	Sterimol/B3: 3.19659
Sterimol/B4: 4.47427	Sterimol/L: 18.8689

Surface and Volume Properties
Accessible surface: 568.464	Positive charged surface: 441.175	Negative charged surface: 127.289	Volume: 287.75
Hydrophobic surface: 363.748	Hydrophilic surface: 204.716

Pharmacophoric Properties
Hydrogen bond donors: 4	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.