MMsINC Database Search


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MMsINC code: MMs00479428

Type: Ionized
Formula: C₈H₁₇N₂O+

SMILES:

O=C(NC)C1[NH+](CCC1)CC

InChI:

InChI=1/C8H16N2O/c1-3-10-6-4-5-7(10)8(11)9-2/h7H,3-6H2,1-2H3,(H,9,11)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2383 kcal/mol

Physical Properties
Molecular Weight: 157.237 g/mol	logS: -0.5162	SlogP: -1.2004	Reactive groups: 0

Topological Properties
Globularity: 0.144877	Sterimol/B1: 2.24096	Sterimol/B2: 2.81804	Sterimol/B3: 3.29342
Sterimol/B4: 6.21613	Sterimol/L: 11.4315

Surface and Volume Properties
Accessible surface: 375.105	Positive charged surface: 314.261	Negative charged surface: 60.8443	Volume: 173.5
Hydrophobic surface: 297.763	Hydrophilic surface: 77.342

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:

MMs00479427
AURORAFEINCHEMIE-ZINC06666995