MMsINC Database Search


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MMsINC code: MMs02814239

Type: Neutral
Formula: C₁₇H₂₈N₄O₄

SMILES:

O=C1N(CCCC)C(=O)N(c2ncn(c12)CCCCC(O)CO)CC

InChI:

InChI=1/C17H28N4O4/c1-3-5-10-21-16(24)14-15(20(4-2)17(21)25)18-12-19(14)9-7-6-8-13(23)11-22/h12-13,22-23H,3-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.24853 kcal/mol

Physical Properties
Molecular Weight: 352.435 g/mol	logS: -2.25997	SlogP: 1.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0779259	Sterimol/B1: 2.44967	Sterimol/B2: 3.21953	Sterimol/B3: 4.58358
Sterimol/B4: 10.63	Sterimol/L: 16.9267

Surface and Volume Properties
Accessible surface: 651.171	Positive charged surface: 505.727	Negative charged surface: 145.443	Volume: 347.5
Hydrophobic surface: 446.117	Hydrophilic surface: 205.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.