MMsINC Database Search


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MMsINC code: MMs02247384

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

OC1CC[N+](CC1c1ccccc1)(C)C

InChI:

InChI=1/C13H20NO/c1-14(2)9-8-13(15)12(10-14)11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/q+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4486 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.21005	SlogP: 1.6112	Reactive groups: 0

Topological Properties
Globularity: 0.215133	Sterimol/B1: 2.40732	Sterimol/B2: 3.19918	Sterimol/B3: 4.33761
Sterimol/B4: 6.54453	Sterimol/L: 12.2833

Surface and Volume Properties
Accessible surface: 425.069	Positive charged surface: 323.534	Negative charged surface: 101.535	Volume: 221.25
Hydrophobic surface: 342.373	Hydrophilic surface: 82.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.