MMsINC Database Search


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MMsINC code: MMs00752286

Type: Ionized
Formula: C₁₄H₂₇N₂OP+2

SMILES:

P(=O)(CC[NH+](C)C)(CC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C14H25N2OP/c1-15(2)10-12-18(17,13-11-16(3)4)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8622 kcal/mol

Physical Properties
Molecular Weight: 270.357 g/mol	logS: -0.67312	SlogP: -2.1062	Reactive groups: 0

Topological Properties
Globularity: 0.120181	Sterimol/B1: 2.91581	Sterimol/B2: 3.12726	Sterimol/B3: 4.79795
Sterimol/B4: 8.19946	Sterimol/L: 14.8364

Surface and Volume Properties
Accessible surface: 557.306	Positive charged surface: 459.236	Negative charged surface: 98.07	Volume: 295.875
Hydrophobic surface: 423.721	Hydrophilic surface: 133.585

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

search links for this molecule:

Parent related molecule:

MMs00752285
CHEMBRIDGE-ZINC03105894