MMsINC Database Search


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MMsINC code: MMs01213084

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CC(=O)c1c(C)c([nH]c1C)C(=O)NCCC)c1ccccc1

InChI:

InChI=1/C18H22N2O3/c1-4-10-19-18(22)17-12(2)16(13(3)20-17)15(21)11-23-14-8-6-5-7-9-14/h5-9,20H,4,10-11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4913 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.27962	SlogP: 3.03304	Reactive groups: 0

Topological Properties
Globularity: 0.0557389	Sterimol/B1: 2.84325	Sterimol/B2: 3.5827	Sterimol/B3: 4.66614
Sterimol/B4: 6.34201	Sterimol/L: 20

Surface and Volume Properties
Accessible surface: 615.833	Positive charged surface: 383.123	Negative charged surface: 232.711	Volume: 319.25
Hydrophobic surface: 488.524	Hydrophilic surface: 127.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.