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MMsINC code: MMs03177583

Type: Ionized
Formula: C₁₈H₃₀NO₂+

SMILES:

O(CC(O)C[NH+](C)C1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H29NO2/c1-14-9-10-18(11-15(14)2)21-13-17(20)12-19(3)16-7-5-4-6-8-16/h9-11,16-17,20H,4-8,12-13H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0803 kcal/mol

Physical Properties
Molecular Weight: 292.443 g/mol	logS: -3.5252	SlogP: 1.89054	Reactive groups: 0

Topological Properties
Globularity: 0.0427056	Sterimol/B1: 3.28486	Sterimol/B2: 3.57596	Sterimol/B3: 4.2544
Sterimol/B4: 4.76067	Sterimol/L: 17.8763

Surface and Volume Properties
Accessible surface: 592.681	Positive charged surface: 458.861	Negative charged surface: 133.819	Volume: 323.375
Hydrophobic surface: 537.937	Hydrophilic surface: 54.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03177582
PUBCHEM-ZINC04834245