MMsINC Database Search


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MMsINC code: MMs03025263

Type: Neutral
Formula: C₂₂H₃₆NO+

SMILES:

OC(CC[N+]1(CCCCC1)CC)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H36NO/c1-2-23(17-10-5-11-18-23)19-16-22(24,20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3,6-7,12-13,21,24H,2,4-5,8-11,14-19H2,1H3/q+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.048 kcal/mol

Physical Properties
Molecular Weight: 330.536 g/mol	logS: -4.38091	SlogP: 5.1767	Reactive groups: 0

Topological Properties
Globularity: 0.159507	Sterimol/B1: 1.98984	Sterimol/B2: 3.47636	Sterimol/B3: 6.40019
Sterimol/B4: 8.74942	Sterimol/L: 14.807

Surface and Volume Properties
Accessible surface: 580.142	Positive charged surface: 438.613	Negative charged surface: 141.529	Volume: 363.125
Hydrophobic surface: 532.232	Hydrophilic surface: 47.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.