MMsINC Database Search


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MMsINC code: MMs03099242

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OCCC1CCN(C1)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c15-9-7-13-6-8-14(11-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7158 kcal/mol

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

Topological Properties
Globularity: 0.095801	Sterimol/B1: 2.45675	Sterimol/B2: 3.29709	Sterimol/B3: 4.13867
Sterimol/B4: 4.44192	Sterimol/L: 14.7566

Surface and Volume Properties
Accessible surface: 448.95	Positive charged surface: 330.31	Negative charged surface: 118.64	Volume: 224.625
Hydrophobic surface: 387.308	Hydrophilic surface: 61.642

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

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

MMs03099243
PUBCHEM-ZINC04202967