MMsINC Database Search


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MMsINC code: MMs02855409

Type: Neutral
Formula: C₁₂H₁₈NO+

SMILES:

O=C(C[N+](Cc1ccccc1)(C)C)C

InChI:

InChI=1/C12H18NO/c1-11(14)9-13(2,3)10-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6492 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.46466	SlogP: 2.1184	Reactive groups: 1

Topological Properties
Globularity: 0.106354	Sterimol/B1: 3.20017	Sterimol/B2: 3.45799	Sterimol/B3: 3.59421
Sterimol/B4: 3.69302	Sterimol/L: 13.2988

Surface and Volume Properties
Accessible surface: 404.538	Positive charged surface: 288.552	Negative charged surface: 115.986	Volume: 209.75
Hydrophobic surface: 349.163	Hydrophilic surface: 55.375

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.