MMsINC Database Search


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MMsINC code: MMs00097650

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccccc1C

InChI:

InChI=1/C19H22N2O2/c1-3-19-20-16-9-5-6-10-17(16)21(19)12-15(22)13-23-18-11-7-4-8-14(18)2/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)=68.9648 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.6953	SlogP: 3.61339	Reactive groups: 0

Topological Properties
Globularity: 0.103699	Sterimol/B1: 2.40135	Sterimol/B2: 4.03253	Sterimol/B3: 4.61121
Sterimol/B4: 8.83907	Sterimol/L: 16.6885

Surface and Volume Properties
Accessible surface: 595.415	Positive charged surface: 374.579	Negative charged surface: 220.836	Volume: 319
Hydrophobic surface: 516.935	Hydrophilic surface: 78.48

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.