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MMsINC code: MMs03030751

Type: Ionized
Formula: C₁₂H₂₇N₂O+

SMILES:

O=C(NCC[NH+](C)C)C(CCC)CCC

InChI:

InChI=1/C12H26N2O/c1-5-7-11(8-6-2)12(15)13-9-10-14(3)4/h11H,5-10H2,1-4H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0528 kcal/mol

Physical Properties
Molecular Weight: 215.361 g/mol	logS: -2.10839	SlogP: 0.4635	Reactive groups: 0

Topological Properties
Globularity: 0.0698261	Sterimol/B1: 2.22417	Sterimol/B2: 3.21039	Sterimol/B3: 3.21978
Sterimol/B4: 9.26496	Sterimol/L: 13.9742

Surface and Volume Properties
Accessible surface: 520.854	Positive charged surface: 441.421	Negative charged surface: 79.4328	Volume: 254.125
Hydrophobic surface: 386.222	Hydrophilic surface: 134.632

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

MMs03030750
PUBCHEM-ZINC03639223