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MMsINC code: MMs02842364

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

Oc1cc2c(cc1)C(=O)C(CC2)CN1CCCCC1

InChI:

InChI=1/C16H21NO2/c18-14-6-7-15-12(10-14)4-5-13(16(15)19)11-17-8-2-1-3-9-17/h6-7,10,13,18H,1-5,8-9,11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.839 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -2.43545	SlogP: 2.62317	Reactive groups: 0

Topological Properties
Globularity: 0.090918	Sterimol/B1: 2.46399	Sterimol/B2: 3.56862	Sterimol/B3: 4.2007
Sterimol/B4: 6.55956	Sterimol/L: 14.872

Surface and Volume Properties
Accessible surface: 490.253	Positive charged surface: 361.01	Negative charged surface: 129.243	Volume: 263.625
Hydrophobic surface: 418.143	Hydrophilic surface: 72.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02842365
PUBCHEM-ZINC02000032