MMsINC Database Search


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MMsINC code: MMs03380620

Type: Neutral
Formula: C₁₅H₂₅N₃O₅

SMILES:

O=C1NCCCC1N(C(CCC(=O)N)C(OCC)=O)C(=O)CC

InChI:

InChI=1/C15H25N3O5/c1-3-13(20)18(10-6-5-9-17-14(10)21)11(7-8-12(16)19)15(22)23-4-2/h10-11H,3-9H2,1-2H3,(H2,16,19)(H,17,21)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7902 kcal/mol

Physical Properties
Molecular Weight: 327.381 g/mol	logS: -1.68883	SlogP: -0.2992	Reactive groups: 0

Topological Properties
Globularity: 0.460393	Sterimol/B1: 2.30269	Sterimol/B2: 5.4672	Sterimol/B3: 6.52011
Sterimol/B4: 8.33015	Sterimol/L: 13.6001

Surface and Volume Properties
Accessible surface: 578.815	Positive charged surface: 424.523	Negative charged surface: 154.291	Volume: 310
Hydrophobic surface: 342.401	Hydrophilic surface: 236.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.