MMsINC Database Search


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MMsINC code: MMs00046290

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OCC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8815 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.6825	SlogP: 2.1573	Reactive groups: 0

Topological Properties
Globularity: 0.118102	Sterimol/B1: 2.69052	Sterimol/B2: 3.12198	Sterimol/B3: 3.98324
Sterimol/B4: 5.25587	Sterimol/L: 13.2469

Surface and Volume Properties
Accessible surface: 440.871	Positive charged surface: 328.63	Negative charged surface: 112.241	Volume: 222.375
Hydrophobic surface: 386.174	Hydrophilic surface: 54.697

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

MMs00046291
APOLLO-ZINC00161602