MMsINC Database Search


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MMsINC code: MMs03028964

Type: Neutral
Formula: C₁₄H₂₄NO+

SMILES:

OC(CC[N+](CC)(CC)C)c1ccccc1

InChI:

InChI=1/C14H24NO/c1-4-15(3,5-2)12-11-14(16)13-9-7-6-8-10-13/h6-10,14,16H,4-5,11-12H2,1-3H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2047 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -1.7796	SlogP: 2.692	Reactive groups: 0

Topological Properties
Globularity: 0.0994315	Sterimol/B1: 2.838	Sterimol/B2: 3.35154	Sterimol/B3: 3.97826
Sterimol/B4: 4.98206	Sterimol/L: 14.6156

Surface and Volume Properties
Accessible surface: 464.387	Positive charged surface: 322.951	Negative charged surface: 141.435	Volume: 250.375
Hydrophobic surface: 362.18	Hydrophilic surface: 102.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.