MMsINC Database Search


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MMsINC code: MMs02840021

Type: Neutral
Formula: C₁₄H₂₄NO+

SMILES:

O(Cc1cc(C)c(cc1)C)C([N+](C)(C)C)C

InChI:

InChI=1/C14H24NO/c1-11-7-8-14(9-12(11)2)10-16-13(3)15(4,5)6/h7-9,13H,10H2,1-6H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0396 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.42437	SlogP: 3.13864	Reactive groups: 0

Topological Properties
Globularity: 0.0854993	Sterimol/B1: 3.0237	Sterimol/B2: 3.83757	Sterimol/B3: 4.21802
Sterimol/B4: 4.62808	Sterimol/L: 14.0237

Surface and Volume Properties
Accessible surface: 481.659	Positive charged surface: 369.09	Negative charged surface: 112.569	Volume: 254.125
Hydrophobic surface: 407.887	Hydrophilic surface: 73.772

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.