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PUBCHEM-ZINC03636409

MMsINC code: MMs03029996

Type: Ionized
Formula: C₁₁H₂₁N₂O+

SMILES:

O=C1N(CCC1)CCC[NH+]1CCCC1

InChI:

InChI=1/C11H20N2O/c14-11-5-3-9-13(11)10-4-8-12-6-1-2-7-12/h1-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.42406 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -0.5173	SlogP: -0.3224	Reactive groups: 0

Topological Properties
Globularity: 0.079207	Sterimol/B1: 2.33768	Sterimol/B2: 3.35063	Sterimol/B3: 3.4296
Sterimol/B4: 4.75888	Sterimol/L: 13.9399

Surface and Volume Properties
Accessible surface: 446.483	Positive charged surface: 374.087	Negative charged surface: 72.3963	Volume: 217.125
Hydrophobic surface: 378.916	Hydrophilic surface: 67.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03029995
PUBCHEM-ZINC03636409