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MMsINC code: MMs02864083

Type: Ionized
Formula: C₁₃H₂₅N₂O₂+

SMILES:

O=C1N(C(CCC[NH+](CC)CC)C)C(=O)CC1

InChI:

InChI=1/C13H24N2O2/c1-4-14(5-2)10-6-7-11(3)15-12(16)8-9-13(15)17/h11H,4-10H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.4734 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -1.21578	SlogP: 0.2288	Reactive groups: 0

Topological Properties
Globularity: 0.211192	Sterimol/B1: 2.1842	Sterimol/B2: 2.89563	Sterimol/B3: 6.31158
Sterimol/B4: 6.37124	Sterimol/L: 12.1652

Surface and Volume Properties
Accessible surface: 513.048	Positive charged surface: 372.019	Negative charged surface: 141.03	Volume: 266
Hydrophobic surface: 369.56	Hydrophilic surface: 143.488

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

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:

MMs02864082
PUBCHEM-ZINC02043527