MMsINC Database Search


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MMsINC code: MMs02626185

Type: Neutral
Formula: C₁₈H₃₀NO₂+

SMILES:

O1c2c(CCC1(CC[N+](C)(C)C)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C18H29NO2/c1-12-13(2)17-15(14(3)16(12)20)8-9-18(4,21-17)10-11-19(5,6)7/h8-11H2,1-7H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9758 kcal/mol

Physical Properties
Molecular Weight: 292.443 g/mol	logS: -2.23685	SlogP: 3.49743	Reactive groups: 0

Topological Properties
Globularity: 0.0768142	Sterimol/B1: 2.24147	Sterimol/B2: 3.4794	Sterimol/B3: 3.56084
Sterimol/B4: 7.33017	Sterimol/L: 14.7186

Surface and Volume Properties
Accessible surface: 546.163	Positive charged surface: 434.319	Negative charged surface: 111.844	Volume: 314.125
Hydrophobic surface: 441.388	Hydrophilic surface: 104.775

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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Ions/Tautomers related molecules: no related molecules available.