MMsINC Database Search


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MMsINC code: MMs00257591

Type: Neutral
Formula: C₁₇H₂₂NO+

SMILES:

OCC#CC[N+](CC#Cc1ccccc1)(CC)CC

InChI:

InChI=1/C17H22NO/c1-3-18(4-2,14-8-9-16-19)15-10-13-17-11-6-5-7-12-17/h5-7,11-12,19H,3-4,14-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2314 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.43431	SlogP: 1.89042	Reactive groups: 0

Topological Properties
Globularity: 0.127539	Sterimol/B1: 2.37232	Sterimol/B2: 3.12875	Sterimol/B3: 5.24638
Sterimol/B4: 7.2752	Sterimol/L: 17.246

Surface and Volume Properties
Accessible surface: 541.091	Positive charged surface: 351.784	Negative charged surface: 189.307	Volume: 286.375
Hydrophobic surface: 379.963	Hydrophilic surface: 161.128

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

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.