MMsINC Database Search


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MMsINC code: MMs00407166

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

o1c(ccc1CNC(CC)CO)-c1ccccc1

InChI:

InChI=1/C15H19NO2/c1-2-13(11-17)16-10-14-8-9-15(18-14)12-6-4-3-5-7-12/h3-9,13,16-17H,2,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1344 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.59857	SlogP: 3.0735	Reactive groups: 0

Topological Properties
Globularity: 0.0413674	Sterimol/B1: 2.24412	Sterimol/B2: 2.70013	Sterimol/B3: 3.7815
Sterimol/B4: 7.06203	Sterimol/L: 15.3574

Surface and Volume Properties
Accessible surface: 512.96	Positive charged surface: 337.903	Negative charged surface: 175.058	Volume: 257.5
Hydrophobic surface: 426.94	Hydrophilic surface: 86.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00407167
ASINEX-ZINC04942836