MMsINC Database Search


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MMsINC code: MMs01583711

Type: Neutral
Formula: C₁₇H₃₁N₄P+2

SMILES:

[P+](N(CC)CC)(N(CC)CC)(C)c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C17H30N4P/c1-7-20(8-2)22(6,21(9-3)10-4)17-18-15-13-11-12-14-16(15)19(17)5/h11-14H,7-10H2,1-6H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.128 kcal/mol

Physical Properties
Molecular Weight: 322.437 g/mol	logS: -2.69086	SlogP: 3.1379	Reactive groups: 0

Topological Properties
Globularity: 0.259973	Sterimol/B1: 1.969	Sterimol/B2: 3.63739	Sterimol/B3: 5.52908
Sterimol/B4: 8.88512	Sterimol/L: 13.3317

Surface and Volume Properties
Accessible surface: 566.563	Positive charged surface: 409.272	Negative charged surface: 157.291	Volume: 351.375
Hydrophobic surface: 451.641	Hydrophilic surface: 114.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01583712
ENAMINE-ZINC05072604