MMsINC Database Search


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MMsINC code: MMs03023908

Type: Neutral
Formula: C₂₂H₃₆N+

SMILES:

[N+]1(CCCCC1)(C)C1(CCC(CC1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C22H36N/c1-21(2,3)19-13-15-22(16-14-19,20-11-7-5-8-12-20)23(4)17-9-6-10-18-23/h5,7-8,11-12,19H,6,9-10,13-18H2,1-4H3/q+1/t19-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.752 kcal/mol

Physical Properties
Molecular Weight: 314.537 g/mol	logS: -5.41212	SlogP: 6.0602	Reactive groups: 0

Topological Properties
Globularity: 0.203413	Sterimol/B1: 3.54275	Sterimol/B2: 4.00355	Sterimol/B3: 5.2928
Sterimol/B4: 5.97993	Sterimol/L: 14.0316

Surface and Volume Properties
Accessible surface: 533.69	Positive charged surface: 399.242	Negative charged surface: 134.448	Volume: 351.125
Hydrophobic surface: 471.178	Hydrophilic surface: 62.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.