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MMsINC code: MMs01622856

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CC(O)CNC(C)c1ccccc1)c1c(cccc1C)C

InChI:

InChI=1/C19H25NO2/c1-14-8-7-9-15(2)19(14)22-13-18(21)12-20-16(3)17-10-5-4-6-11-17/h4-11,16,18,20-21H,12-13H2,1-3H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6216 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.41571	SlogP: 3.48944	Reactive groups: 0

Topological Properties
Globularity: 0.0537586	Sterimol/B1: 2.17488	Sterimol/B2: 3.34967	Sterimol/B3: 4.40737
Sterimol/B4: 7.11225	Sterimol/L: 18.4

Surface and Volume Properties
Accessible surface: 598.226	Positive charged surface: 377.55	Negative charged surface: 220.676	Volume: 321.375
Hydrophobic surface: 532.339	Hydrophilic surface: 65.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01622857
ENAMINE-ZINC05559752