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PUBCHEM-ZINC02035184

MMsINC code: MMs02860922

Type: Ionized
Formula: C₇H₁₇N₂O+

SMILES:

OC(CN1CC[NH2+]CC1)C

InChI:

InChI=1/C7H16N2O/c1-7(10)6-9-4-2-8-3-5-9/h7-8,10H,2-6H2,1H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5092 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.226 g/mol	logS: 0.49551	SlogP: -1.7538	Reactive groups: 0

Topological Properties
Globularity: 0.122564	Sterimol/B1: 2.86096	Sterimol/B2: 3.56243	Sterimol/B3: 3.68308
Sterimol/B4: 3.76511	Sterimol/L: 11.1576

Surface and Volume Properties
Accessible surface: 351.952	Positive charged surface: 310.407	Negative charged surface: 41.545	Volume: 160.375
Hydrophobic surface: 237.797	Hydrophilic surface: 114.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02860921
PUBCHEM-ZINC02035184