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MMsINC code: MMs00485345

Type: Ionized
Formula: C₇H₁₅N₂O+

SMILES:

O=C(NCC)C1[NH2+]CCC1

InChI:

InChI=1/C7H14N2O/c1-2-8-7(10)6-4-3-5-9-6/h6,9H,2-5H2,1H3,(H,8,10)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8855 kcal/mol

Physical Properties
Molecular Weight: 143.21 g/mol	logS: -0.38525	SlogP: -1.1517	Reactive groups: 0

Topological Properties
Globularity: 0.105513	Sterimol/B1: 2.9531	Sterimol/B2: 3.19122	Sterimol/B3: 3.31623
Sterimol/B4: 3.81627	Sterimol/L: 11.6412

Surface and Volume Properties
Accessible surface: 356.973	Positive charged surface: 293.573	Negative charged surface: 63.3992	Volume: 155.125
Hydrophobic surface: 250.129	Hydrophilic surface: 106.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00485344
BACHEM-ZINC04899796