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ALFAAESAR-ZINC02572185

MMsINC code: MMs00023951

Type: Ionized
Formula: C₆H₁₃N₂O+

SMILES:

O=C(NC1CC[NH2+]C1)C

InChI:

InChI=1/C6H12N2O/c1-5(9)8-6-2-3-7-4-6/h6-7H,2-4H2,1H3,(H,8,9)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8367 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 129.183 g/mol	logS: 0.13637	SlogP: -1.5418	Reactive groups: 0

Topological Properties
Globularity: 0.207579	Sterimol/B1: 2.65586	Sterimol/B2: 3.34932	Sterimol/B3: 3.69655
Sterimol/B4: 3.85015	Sterimol/L: 10.1652

Surface and Volume Properties
Accessible surface: 325.89	Positive charged surface: 264.16	Negative charged surface: 61.7295	Volume: 137.125
Hydrophobic surface: 214.194	Hydrophilic surface: 111.696

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

search links for this molecule:

Parent related molecule:

MMs00023950
ALFAAESAR-ZINC02572185