MMsINC Database Search


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MMsINC code: MMs00283255

Type: Neutral
Formula: C₁₈H₂₇N₅O₅

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(CC(OCCCCC)=O)C(=O)c2n1C

InChI:

InChI=1/C18H27N5O5/c1-4-5-6-9-28-13(24)12-23-16(25)14-15(21(3)18(23)26)19-17(20(14)2)22-7-10-27-11-8-22/h4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4019 kcal/mol

Physical Properties
Molecular Weight: 393.444 g/mol	logS: -3.47655	SlogP: 1.3613	Reactive groups: 1

Topological Properties
Globularity: 0.0423136	Sterimol/B1: 2.62051	Sterimol/B2: 3.26704	Sterimol/B3: 5.35325
Sterimol/B4: 6.71579	Sterimol/L: 21.6888

Surface and Volume Properties
Accessible surface: 682.337	Positive charged surface: 558.132	Negative charged surface: 124.205	Volume: 366.75
Hydrophobic surface: 511.716	Hydrophilic surface: 170.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.