MMsINC Database Search


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MMsINC code: MMs00023754

Type: Tautomer
Formula: C₁₂H₂₃N₂P+2

SMILES:

P(CCC[NH3+])(CCC[NH3+])c1ccccc1

InChI:

InChI=1/C12H21N2P/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4314 kcal/mol

Physical Properties
Molecular Weight: 226.304 g/mol	logS: -0.81308	SlogP: 0.0578	Reactive groups: 1

Topological Properties
Globularity: 0.131209	Sterimol/B1: 3.55286	Sterimol/B2: 4.1409	Sterimol/B3: 5.95519
Sterimol/B4: 5.96409	Sterimol/L: 12.7044

Surface and Volume Properties
Accessible surface: 512.319	Positive charged surface: 413.255	Negative charged surface: 99.0633	Volume: 251.375
Hydrophobic surface: 338.602	Hydrophilic surface: 173.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00023753
ALFAAESAR-ZINC02560534