MMsINC Database Search


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MMsINC code: MMs00462945

Type: Neutral
Formula: C₂₁H₃₂NO₂+

SMILES:

O(C(=O)c1cc(C)c(cc1C)C)CC1C2[N+](CCC1)(CCCC2)C

InChI:

InChI=1/C21H32NO2/c1-15-12-17(3)19(13-16(15)2)21(23)24-14-18-8-7-11-22(4)10-6-5-9-20(18)22/h12-13,18,20H,5-11,14H2,1-4H3/q+1/t18-,20+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.872 kcal/mol

Physical Properties
Molecular Weight: 330.492 g/mol	logS: -4.33874	SlogP: 4.17776	Reactive groups: 0

Topological Properties
Globularity: 0.0778912	Sterimol/B1: 3.87819	Sterimol/B2: 3.94785	Sterimol/B3: 4.27638
Sterimol/B4: 5.43313	Sterimol/L: 17.3256

Surface and Volume Properties
Accessible surface: 605.032	Positive charged surface: 452.952	Negative charged surface: 152.08	Volume: 352.25
Hydrophobic surface: 556.185	Hydrophilic surface: 48.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.