MMsINC Database Search


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MMsINC code: MMs01072037

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H22N2O3/c1-12-13(2)19-16-4-3-14(11-15(12)16)17(21)20-7-5-18(6-8-20)22-9-10-23-18/h3-4,11,19H,5-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8509 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.23124	SlogP: 2.76384	Reactive groups: 0

Topological Properties
Globularity: 0.0636804	Sterimol/B1: 2.22025	Sterimol/B2: 2.57944	Sterimol/B3: 4.30208
Sterimol/B4: 7.42585	Sterimol/L: 15.9551

Surface and Volume Properties
Accessible surface: 557.237	Positive charged surface: 396.742	Negative charged surface: 155.388	Volume: 306.375
Hydrophobic surface: 481.433	Hydrophilic surface: 75.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.