MMsINC Database Search


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MMsINC code: MMs02828131

Type: Neutral
Formula: C₁₈H₃₀NO₂+

SMILES:

O(C(=O)C(CC)c1ccccc1)CCC[N+](CC)(CC)C

InChI:

InChI=1/C18H30NO2/c1-5-17(16-12-9-8-10-13-16)18(20)21-15-11-14-19(4,6-2)7-3/h8-10,12-13,17H,5-7,11,14-15H2,1-4H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5316 kcal/mol

Physical Properties
Molecular Weight: 292.443 g/mol	logS: -3.16877	SlogP: 3.5999	Reactive groups: 0

Topological Properties
Globularity: 0.0727951	Sterimol/B1: 2.40356	Sterimol/B2: 3.66188	Sterimol/B3: 4.19139
Sterimol/B4: 6.48199	Sterimol/L: 18.0094

Surface and Volume Properties
Accessible surface: 587.426	Positive charged surface: 427.964	Negative charged surface: 159.462	Volume: 322.375
Hydrophobic surface: 471.073	Hydrophilic surface: 116.353

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

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Ions/Tautomers related molecules: no related molecules available.