MMsINC Database Search


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MMsINC code: MMs03483324

Type: Neutral
Formula: C₁₇H₂₉N₅O₄+2

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CC(O)CO)C[NH+]1CCCCC1C)C

InChI:

InChI=1/C17H27N5O4/c1-11-6-4-5-7-21(11)9-13-18-15-14(22(13)8-12(24)10-23)16(25)20(3)17(26)19(15)2/h11-12,23-24H,4-10H2,1-3H3/p+2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0622 kcal/mol

Physical Properties
Molecular Weight: 367.45 g/mol	logS: -1.0191	SlogP: -1.2127	Reactive groups: 0

Topological Properties
Globularity: 0.128317	Sterimol/B1: 3.16328	Sterimol/B2: 4.76067	Sterimol/B3: 6.2213
Sterimol/B4: 6.66477	Sterimol/L: 15.2787

Surface and Volume Properties
Accessible surface: 610.693	Positive charged surface: 510.434	Negative charged surface: 100.259	Volume: 355.375
Hydrophobic surface: 415.767	Hydrophilic surface: 194.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 4
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.