MMsINC Database Search


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MMsINC code: MMs00233506

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OC1CCN(C)C(C1C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-10-12(15)8-9-14(2)13(10)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t10-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2012 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.80794	SlogP: 2.1557	Reactive groups: 0

Topological Properties
Globularity: 0.187942	Sterimol/B1: 2.2404	Sterimol/B2: 3.33753	Sterimol/B3: 3.55274
Sterimol/B4: 7.28721	Sterimol/L: 12.0266

Surface and Volume Properties
Accessible surface: 416.858	Positive charged surface: 315.294	Negative charged surface: 101.564	Volume: 219.875
Hydrophobic surface: 362.256	Hydrophilic surface: 54.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00233507
ASINEX-ZINC01233053