MMsINC Database Search


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MMsINC code: MMs03424708

Type: Neutral
Formula: C₁₇H₂₉N₅O₂+2

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCCC)C[NH+]1CCCCC1)C

InChI:

InChI=1/C17H27N5O2/c1-4-5-11-22-13(12-21-9-7-6-8-10-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h4-12H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.289 kcal/mol

Physical Properties
Molecular Weight: 335.452 g/mol	logS: -2.14117	SlogP: 0.8457	Reactive groups: 0

Topological Properties
Globularity: 0.116977	Sterimol/B1: 2.40822	Sterimol/B2: 3.43465	Sterimol/B3: 4.68198
Sterimol/B4: 9.51384	Sterimol/L: 15.1127

Surface and Volume Properties
Accessible surface: 589.882	Positive charged surface: 497.2	Negative charged surface: 92.6819	Volume: 341.5
Hydrophobic surface: 454.965	Hydrophilic surface: 134.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.