MMsINC Database Search


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MMsINC code: MMs02323593

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OC(Cc1ncc(cc1)CC)(C)C

InChI:

InChI=1/C11H17NO/c1-4-9-5-6-10(12-8-9)7-11(2,3)13/h5-6,8,13H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.291 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.44226	SlogP: 1.95734	Reactive groups: 0

Topological Properties
Globularity: 0.0982907	Sterimol/B1: 2.89237	Sterimol/B2: 3.22969	Sterimol/B3: 4.16506
Sterimol/B4: 4.19447	Sterimol/L: 13.3656

Surface and Volume Properties
Accessible surface: 408.441	Positive charged surface: 290.135	Negative charged surface: 118.307	Volume: 198.375
Hydrophobic surface: 311.102	Hydrophilic surface: 97.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.