MMsINC Database Search


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MMsINC code: MMs03077769

Type: Neutral
Formula: C₁₅H₂₆N₃O₅+

SMILES:

O1C(C[N+](CCCO)(C)C)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C15H25N3O5/c1-10-8-17(15(22)16-14(10)21)13-7-11(20)12(23-13)9-18(2,3)5-4-6-19/h8,11-13,19-20H,4-7,9H2,1-3H3/p+1/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9842 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -0.26219	SlogP: -0.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0978883	Sterimol/B1: 2.44984	Sterimol/B2: 2.49225	Sterimol/B3: 5.18257
Sterimol/B4: 7.67506	Sterimol/L: 17.044

Surface and Volume Properties
Accessible surface: 568.035	Positive charged surface: 433.971	Negative charged surface: 134.064	Volume: 309.75
Hydrophobic surface: 337.285	Hydrophilic surface: 230.75

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.