MMsINC Database Search


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MMsINC code: MMs01050442

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NCCCOC

InChI:

InChI=1/C18H26N2O3/c1-13(2)11-16(17(21)19-9-6-10-23-3)20-12-14-7-4-5-8-15(14)18(20)22/h4-5,7-8,13,16H,6,9-12H2,1-3H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4159 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.62382	SlogP: 2.4762	Reactive groups: 0

Topological Properties
Globularity: 0.0760143	Sterimol/B1: 2.20086	Sterimol/B2: 2.52337	Sterimol/B3: 5.07723
Sterimol/B4: 8.59054	Sterimol/L: 18.6158

Surface and Volume Properties
Accessible surface: 618.444	Positive charged surface: 450.012	Negative charged surface: 168.432	Volume: 327
Hydrophobic surface: 511.444	Hydrophilic surface: 107

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.