MMsINC Database Search


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MMsINC code: MMs03358504

Type: Ionized
Formula: C₁₀H₂₀NO+

SMILES:

O=C1CC[NH+](CC1C)C(C)(C)C

InChI:

InChI=1/C10H19NO/c1-8-7-11(10(2,3)4)6-5-9(8)12/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0065 kcal/mol

Physical Properties
Molecular Weight: 170.276 g/mol	logS: -0.89147	SlogP: 0.2787	Reactive groups: 0

Topological Properties
Globularity: 0.203418	Sterimol/B1: 2.53345	Sterimol/B2: 3.30922	Sterimol/B3: 3.49244
Sterimol/B4: 5.86752	Sterimol/L: 10.9266

Surface and Volume Properties
Accessible surface: 379.491	Positive charged surface: 278.4	Negative charged surface: 101.09	Volume: 195.125
Hydrophobic surface: 270.37	Hydrophilic surface: 109.121

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:

MMs03358503
PUBCHEM-ZINC05720837