MMsINC Database Search


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MMsINC code: MMs02822338

Type: Neutral
Formula: C₂₁H₃₂N+

SMILES:

[N+]1(CCCCC1)(CCC(C=1CCCCC=1)c1ccccc1)C

InChI:

InChI=1/C21H32N/c1-22(16-9-4-10-17-22)18-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-13,21H,3-4,7-10,14-18H2,1H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2287 kcal/mol

Physical Properties
Molecular Weight: 298.494 g/mol	logS: -4.10333	SlogP: 5.2912	Reactive groups: 0

Topological Properties
Globularity: 0.16925	Sterimol/B1: 2.89816	Sterimol/B2: 3.5341	Sterimol/B3: 5.01952
Sterimol/B4: 7.7087	Sterimol/L: 13.9011

Surface and Volume Properties
Accessible surface: 570.069	Positive charged surface: 441.944	Negative charged surface: 128.126	Volume: 336.125
Hydrophobic surface: 545.258	Hydrophilic surface: 24.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.