MMsINC Database Search


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MMsINC code: MMs02853719

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

O(CC[N+](C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C12H20NO/c1-11-6-5-7-12(10-11)14-9-8-13(2,3)4/h5-7,10H,8-9H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2461 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.67669	SlogP: 2.08002	Reactive groups: 0

Topological Properties
Globularity: 0.076907	Sterimol/B1: 2.277	Sterimol/B2: 3.46136	Sterimol/B3: 3.60052
Sterimol/B4: 5.93213	Sterimol/L: 13.3386

Surface and Volume Properties
Accessible surface: 431.001	Positive charged surface: 343.5	Negative charged surface: 87.5015	Volume: 220
Hydrophobic surface: 377.575	Hydrophilic surface: 53.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.