MMsINC Database Search


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MMsINC code: MMs00276479

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCCn1c2c(nc1C(O)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-8-10-16(11-9-14)23-13-5-12-21-18-7-4-3-6-17(18)20-19(21)15(2)22/h3-4,6-11,15,22H,5,12-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6743 kcal/mol

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

Topological Properties
Globularity: 0.056233	Sterimol/B1: 3.14869	Sterimol/B2: 4.42681	Sterimol/B3: 5.67501
Sterimol/B4: 6.02945	Sterimol/L: 17.6837

Surface and Volume Properties
Accessible surface: 604.405	Positive charged surface: 373.175	Negative charged surface: 231.23	Volume: 319.375
Hydrophobic surface: 514.611	Hydrophilic surface: 89.794

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.