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NCID-ZINC01716855

MMsINC code: MMs02342442

Type: Ionized
Formula: C₁₁H₂₆NO+

SMILES:

OCC[NH2+]C(CCCC)CCCC

InChI:

InChI=1/C11H25NO/c1-3-5-7-11(8-6-4-2)12-9-10-13/h11-13H,3-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.04421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.335 g/mol	logS: -2.24939	SlogP: 1.2911	Reactive groups: 0

Topological Properties
Globularity: 0.0967148	Sterimol/B1: 2.30823	Sterimol/B2: 3.06057	Sterimol/B3: 3.19436
Sterimol/B4: 8.59064	Sterimol/L: 13.524

Surface and Volume Properties
Accessible surface: 485.016	Positive charged surface: 407.622	Negative charged surface: 77.3942	Volume: 229.125
Hydrophobic surface: 378.974	Hydrophilic surface: 106.042

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

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Parent related molecule:

MMs02342441
NCID-ZINC01716855