MMsINC Database Search


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MMsINC code: MMs03423394

Type: Neutral
Formula: C₁₄H₂₂N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c[n+](c12)CC(=O)NCCCCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0909 kcal/mol

Physical Properties
Molecular Weight: 308.362 g/mol	logS: -3.01714	SlogP: 0.5647	Reactive groups: 0

Topological Properties
Globularity: 0.0377238	Sterimol/B1: 3.53161	Sterimol/B2: 3.76597	Sterimol/B3: 4.02261
Sterimol/B4: 5.03088	Sterimol/L: 19.6628

Surface and Volume Properties
Accessible surface: 580.199	Positive charged surface: 462.754	Negative charged surface: 117.445	Volume: 295.125
Hydrophobic surface: 343.572	Hydrophilic surface: 236.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.