MMsINC Database Search


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MMsINC code: MMs02847791

Type: Neutral
Formula: C₂₁H₃₀NO₂+

SMILES:

O(C(c1c(cccc1C)C)c1c(cccc1C)C)CC[N+](O)(C)C

InChI:

InChI=1/C21H30NO2/c1-15-9-7-10-16(2)19(15)21(24-14-13-22(5,6)23)20-17(3)11-8-12-18(20)4/h7-12,21,23H,13-14H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.446 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -4.84155	SlogP: 4.58738	Reactive groups: 0

Topological Properties
Globularity: 0.198106	Sterimol/B1: 2.31828	Sterimol/B2: 5.84586	Sterimol/B3: 6.10634
Sterimol/B4: 6.535	Sterimol/L: 14.278

Surface and Volume Properties
Accessible surface: 572.703	Positive charged surface: 398.384	Negative charged surface: 174.32	Volume: 348.625
Hydrophobic surface: 512.729	Hydrophilic surface: 59.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.