MMsINC Database Search


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MMsINC code: MMs00347083

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O1CCCC1CNCc1oc(cc1)-c1ccccc1

InChI:

InChI=1/C16H19NO2/c1-2-5-13(6-3-1)16-9-8-15(19-16)12-17-11-14-7-4-10-18-14/h1-3,5-6,8-9,14,17H,4,7,10-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.013 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.96715	SlogP: 3.4816	Reactive groups: 0

Topological Properties
Globularity: 0.0567343	Sterimol/B1: 3.33829	Sterimol/B2: 3.34362	Sterimol/B3: 4.3539
Sterimol/B4: 5.50372	Sterimol/L: 17.5177

Surface and Volume Properties
Accessible surface: 537.034	Positive charged surface: 364.805	Negative charged surface: 172.229	Volume: 265.5
Hydrophobic surface: 500.245	Hydrophilic surface: 36.789

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

MMs00347084
ASINEX-ZINC04512842