MMsINC Database Search


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MMsINC code: MMs02306728

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

OC1(CCCC1)C(C(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C19H29NO2/c1-3-14-20(15-4-2)18(21)17(16-10-6-5-7-11-16)19(22)12-8-9-13-19/h5-7,10-11,17,22H,3-4,8-9,12-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9828 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -3.17239	SlogP: 3.7239	Reactive groups: 0

Topological Properties
Globularity: 0.438716	Sterimol/B1: 2.40593	Sterimol/B2: 5.02255	Sterimol/B3: 6.68472
Sterimol/B4: 7.33881	Sterimol/L: 13.5193

Surface and Volume Properties
Accessible surface: 568.014	Positive charged surface: 403.714	Negative charged surface: 164.3	Volume: 326.875
Hydrophobic surface: 487.79	Hydrophilic surface: 80.224

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