MMsINC Database Search


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MMsINC code: MMs03402090

Type: Neutral
Formula: C₁₄H₂₂N₅O₃+

SMILES:

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

InChI:

InChI=1/C14H21N5O3/c1-9(2)8-19-10-11(18(3)14(21)17-12(10)20)16-13(19)15-6-5-7-22-4/h1,5-8H2,2-4H3,(H2,15,16,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.7863 kcal/mol

Physical Properties
Molecular Weight: 308.362 g/mol	logS: -2.02572	SlogP: 0.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0466405	Sterimol/B1: 2.37956	Sterimol/B2: 2.55897	Sterimol/B3: 3.96879
Sterimol/B4: 9.20418	Sterimol/L: 16.3528

Surface and Volume Properties
Accessible surface: 562.618	Positive charged surface: 442.459	Negative charged surface: 120.159	Volume: 294.375
Hydrophobic surface: 369.935	Hydrophilic surface: 192.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.