MMsINC Database Search


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MMsINC code: MMs00274219

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

Oc1ccc(cc1)C(NCCCO)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-4-11-17-16(13-5-2-1-3-6-13)14-7-9-15(19)10-8-14/h1-3,5-10,16-19H,4,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0115 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.53056	SlogP: 2.5491	Reactive groups: 0

Topological Properties
Globularity: 0.178225	Sterimol/B1: 2.52876	Sterimol/B2: 3.48993	Sterimol/B3: 4.31735
Sterimol/B4: 8.5722	Sterimol/L: 14.7615

Surface and Volume Properties
Accessible surface: 522.71	Positive charged surface: 337.202	Negative charged surface: 185.508	Volume: 266.75
Hydrophobic surface: 412.021	Hydrophilic surface: 110.689

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00274220
ASINEX-ZINC02511864