MMsINC Database Search


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MMsINC code: MMs01009042

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCn1c2c(nc1C(O)CC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O2/c1-3-18(22)19-20-16-9-4-5-10-17(16)21(19)11-12-23-15-8-6-7-14(2)13-15/h4-10,13,18,22H,3,11-12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5414 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.14905	SlogP: 4.22902	Reactive groups: 0

Topological Properties
Globularity: 0.0952394	Sterimol/B1: 2.1211	Sterimol/B2: 3.92426	Sterimol/B3: 4.12501
Sterimol/B4: 10.3898	Sterimol/L: 16.0084

Surface and Volume Properties
Accessible surface: 594.779	Positive charged surface: 365.539	Negative charged surface: 229.24	Volume: 317.25
Hydrophobic surface: 507.31	Hydrophilic surface: 87.469

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.