MMsINC Database Search


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MMsINC code: MMs02841529

Type: Neutral
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc([N+](C)(C)C)c(cc1C)C

InChI:

InChI=1/C11H17NO/c1-8-6-9(2)11(13)7-10(8)12(3,4)5/h6-7H,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.58 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.1409	SlogP: 2.20574	Reactive groups: 0

Topological Properties
Globularity: 0.128576	Sterimol/B1: 2.23032	Sterimol/B2: 3.46103	Sterimol/B3: 3.58801
Sterimol/B4: 6.25875	Sterimol/L: 10.7765

Surface and Volume Properties
Accessible surface: 386.276	Positive charged surface: 303.681	Negative charged surface: 82.595	Volume: 195.625
Hydrophobic surface: 293.145	Hydrophilic surface: 93.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.