MMsINC Database Search


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MMsINC code: MMs02323006

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CCN(CC)CC)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-3-20(4-2)14-15-22-18-12-10-17(11-13-18)19(21)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.111 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.06038	SlogP: 3.6382	Reactive groups: 0

Topological Properties
Globularity: 0.0732457	Sterimol/B1: 2.55452	Sterimol/B2: 3.3581	Sterimol/B3: 5.689
Sterimol/B4: 6.27685	Sterimol/L: 17.2923

Surface and Volume Properties
Accessible surface: 585.372	Positive charged surface: 380.867	Negative charged surface: 204.504	Volume: 315.875
Hydrophobic surface: 501.771	Hydrophilic surface: 83.601

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02323007
NCID-ZINC01690792