MMsINC Database Search


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MMsINC code: MMs02626298

Type: Ionized
Formula: C₉H₁₉N₂O+

SMILES:

O=C(N1CCCC1)C([NH3+])C(C)C

InChI:

InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8815 kcal/mol

Physical Properties
Molecular Weight: 171.264 g/mol	logS: -0.60722	SlogP: -0.1247	Reactive groups: 0

Topological Properties
Globularity: 0.175568	Sterimol/B1: 2.1765	Sterimol/B2: 3.128	Sterimol/B3: 4.00158
Sterimol/B4: 5.51572	Sterimol/L: 11.1082

Surface and Volume Properties
Accessible surface: 389.101	Positive charged surface: 315.099	Negative charged surface: 74.0018	Volume: 190.5
Hydrophobic surface: 278.279	Hydrophilic surface: 110.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02626297
PUBCHEM-ZINC00007335