MMsINC Database Search


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MMsINC code: MMs01786247

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O1C(=O)C(CC1CCCCC)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9516 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.6131	SlogP: 4.53079	Reactive groups: 0

Topological Properties
Globularity: 0.0330066	Sterimol/B1: 2.93359	Sterimol/B2: 3.34448	Sterimol/B3: 4.66823
Sterimol/B4: 4.78021	Sterimol/L: 19.2905

Surface and Volume Properties
Accessible surface: 585.982	Positive charged surface: 410.115	Negative charged surface: 171.392	Volume: 313.125
Hydrophobic surface: 501.227	Hydrophilic surface: 84.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.