MMsINC Database Search


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MMsINC code: MMs03403005

Type: Neutral
Formula: C₁₄H₂₂N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)NCCCCC)C

InChI:

InChI=1/C14H21N5O3/c1-4-5-6-7-15-10(20)8-19-9-16-12-11(19)13(21)18(3)14(22)17(12)2/h9H,4-8H2,1-3H3,(H,15,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3616 kcal/mol

Physical Properties
Molecular Weight: 308.362 g/mol	logS: -2.39593	SlogP: 0.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0477239	Sterimol/B1: 2.87784	Sterimol/B2: 4.548	Sterimol/B3: 4.56322
Sterimol/B4: 5.62294	Sterimol/L: 18.4742

Surface and Volume Properties
Accessible surface: 576.761	Positive charged surface: 479.468	Negative charged surface: 97.2928	Volume: 294.625
Hydrophobic surface: 388.713	Hydrophilic surface: 188.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.