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PUBCHEM-ZINC06855295

MMsINC code: MMs03875164

Type: Ionized
Formula: C₇H₁₇N₂O+

SMILES:

OC1CCC[NH+](C1)CCN

InChI:

InChI=1/C7H16N2O/c8-3-5-9-4-1-2-7(10)6-9/h7,10H,1-6,8H2/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2259 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.226 g/mol	logS: 0.49476	SlogP: -2.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0974848	Sterimol/B1: 2.4563	Sterimol/B2: 2.73779	Sterimol/B3: 3.17621
Sterimol/B4: 5.232	Sterimol/L: 11.38

Surface and Volume Properties
Accessible surface: 353.438	Positive charged surface: 304.957	Negative charged surface: 48.4814	Volume: 160.375
Hydrophobic surface: 216.718	Hydrophilic surface: 136.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03875163
PUBCHEM-ZINC06855295