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MMsINC code: MMs02283319

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O1CCN(CC1)C(Cc1ccccc1)C

InChI:

InChI=1/C13H19NO/c1-12(14-7-9-15-10-8-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6028 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.93649	SlogP: 1.94977	Reactive groups: 0

Topological Properties
Globularity: 0.227843	Sterimol/B1: 2.4834	Sterimol/B2: 3.28603	Sterimol/B3: 3.90068
Sterimol/B4: 6.56518	Sterimol/L: 11.0578

Surface and Volume Properties
Accessible surface: 419.36	Positive charged surface: 303.628	Negative charged surface: 115.732	Volume: 223.125
Hydrophobic surface: 387.515	Hydrophilic surface: 31.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02283320
NCID-ZINC01641332