MMsINC Database Search


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MMsINC code: MMs02368645

Type: Neutral
Formula: C₁₀H₂₀NO₂+

SMILES:

OC1CC2[N+](C(C1)CC2)(CCO)C

InChI:

InChI=1/C10H20NO2/c1-11(4-5-12)8-2-3-9(11)7-10(13)6-8/h8-10,12-13H,2-7H2,1H3/q+1/t8-,9+,10+,11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.309 kcal/mol

Physical Properties
Molecular Weight: 186.275 g/mol	logS: -0.05773	SlogP: 0.111	Reactive groups: 0

Topological Properties
Globularity: 0.322322	Sterimol/B1: 2.11713	Sterimol/B2: 3.27831	Sterimol/B3: 4.37141
Sterimol/B4: 5.36733	Sterimol/L: 10.3589

Surface and Volume Properties
Accessible surface: 356.617	Positive charged surface: 303.718	Negative charged surface: 52.8987	Volume: 186.875
Hydrophobic surface: 267.241	Hydrophilic surface: 89.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.