MMsINC Database Search


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MMsINC code: MMs03698951

Type: Neutral
Formula: C₁₈H₂₈N₄OP+

SMILES:

P(=O)(N1CCCCC1)(N1CCCCC1)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C18H27N4OP/c1-16-18(22-15-9-4-10-17(22)19-16)24(23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h4,9-10,15H,2-3,5-8,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4095 kcal/mol

Physical Properties
Molecular Weight: 347.423 g/mol	logS: -2.80283	SlogP: 1.78182	Reactive groups: 0

Topological Properties
Globularity: 0.281491	Sterimol/B1: 2.17991	Sterimol/B2: 5.08425	Sterimol/B3: 6.53445
Sterimol/B4: 7.19963	Sterimol/L: 12.5478

Surface and Volume Properties
Accessible surface: 554.274	Positive charged surface: 408.023	Negative charged surface: 146.252	Volume: 341.25
Hydrophobic surface: 496.553	Hydrophilic surface: 57.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.