MMsINC Database Search


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MMsINC code: MMs02840022

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1116 kcal/mol

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

Topological Properties
Globularity: 0.0839708	Sterimol/B1: 3.28503	Sterimol/B2: 3.29855	Sterimol/B3: 4.04101
Sterimol/B4: 5.00508	Sterimol/L: 14.2749

Surface and Volume Properties
Accessible surface: 482.716	Positive charged surface: 366.966	Negative charged surface: 115.751	Volume: 255.875
Hydrophobic surface: 409.74	Hydrophilic surface: 72.976

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.