MMsINC Database Search


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MMsINC code: MMs03099209

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OC1CCCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5161 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.80794	SlogP: 2.2998	Reactive groups: 0

Topological Properties
Globularity: 0.176689	Sterimol/B1: 2.44347	Sterimol/B2: 3.97338	Sterimol/B3: 4.00738
Sterimol/B4: 4.73072	Sterimol/L: 12.6964

Surface and Volume Properties
Accessible surface: 426.63	Positive charged surface: 301.519	Negative charged surface: 125.111	Volume: 220.25
Hydrophobic surface: 372.011	Hydrophilic surface: 54.619

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

MMs03099210
PUBCHEM-ZINC04202942