MMsINC Database Search


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MMsINC code: MMs00097658

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-3-19-20-17-6-4-5-7-18(17)21(19)12-15(22)13-23-16-10-8-14(2)9-11-16/h4-11,15,22H,3,12-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7264 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.00875	SlogP: 3.61339	Reactive groups: 0

Topological Properties
Globularity: 0.0552043	Sterimol/B1: 2.40927	Sterimol/B2: 2.96783	Sterimol/B3: 4.64952
Sterimol/B4: 8.88127	Sterimol/L: 17.7784

Surface and Volume Properties
Accessible surface: 593.226	Positive charged surface: 374.987	Negative charged surface: 218.239	Volume: 316.125
Hydrophobic surface: 509.235	Hydrophilic surface: 83.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.