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ENAMINE-ZINC04206149

MMsINC code: MMs01534013

Type: Ionized
Formula: C₅H₁₃N₂O+

SMILES:

O=C(NCC)C([NH3+])C

InChI:

InChI=1/C5H12N2O/c1-3-7-5(8)4(2)6/h4H,3,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.47764 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 117.172 g/mol	logS: -0.0845	SlogP: -1.2471	Reactive groups: 0

Topological Properties
Globularity: 0.0867418	Sterimol/B1: 2.80301	Sterimol/B2: 3.06764	Sterimol/B3: 3.28431
Sterimol/B4: 3.7118	Sterimol/L: 10.7031

Surface and Volume Properties
Accessible surface: 324.651	Positive charged surface: 256.812	Negative charged surface: 67.8386	Volume: 131.375
Hydrophobic surface: 175.412	Hydrophilic surface: 149.239

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:

MMs01534012
ENAMINE-ZINC04206149