MMsINC Database Search


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MMsINC code: MMs03467209

Type: Neutral
Formula: C₁₅H₂₆N₅O₄+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCOCC)NCCCOCC)C

InChI:

InChI=1/C15H25N5O4/c1-4-23-9-6-7-16-14-17-12-11(20(14)8-10-24-5-2)13(21)18-15(22)19(12)3/h4-10H2,1-3H3,(H2,16,17,18,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.87328 kcal/mol

Physical Properties
Molecular Weight: 340.404 g/mol	logS: -2.3096	SlogP: 0.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0364325	Sterimol/B1: 2.95217	Sterimol/B2: 3.16588	Sterimol/B3: 7.15648
Sterimol/B4: 7.51854	Sterimol/L: 17.4006

Surface and Volume Properties
Accessible surface: 655.865	Positive charged surface: 534.141	Negative charged surface: 121.724	Volume: 328
Hydrophobic surface: 436.352	Hydrophilic surface: 219.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 4
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.