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MMsINC code: MMs02162922

Type: Ionized
Formula: C₁₁H₂₁N₂O+

SMILES:

O=C(N1CCCCC1)C1[NH2+]CCCC1

InChI:

InChI=1/C11H20N2O/c14-11(10-6-2-3-7-12-10)13-8-4-1-5-9-13/h10,12H,1-9H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.183 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -0.90797	SlogP: 0.1148	Reactive groups: 0

Topological Properties
Globularity: 0.105386	Sterimol/B1: 3.07309	Sterimol/B2: 3.22547	Sterimol/B3: 3.61211
Sterimol/B4: 4.6841	Sterimol/L: 12.2405

Surface and Volume Properties
Accessible surface: 420.352	Positive charged surface: 358.1	Negative charged surface: 62.252	Volume: 212.375
Hydrophobic surface: 354	Hydrophilic surface: 66.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02162921
MAYBRIDGE-ZINC04287477