MMsINC Database Search


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MMsINC code: MMs01195455

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCC)C(=O)NCCCOC

InChI:

InChI=1/C18H26N2O3/c1-4-11-20-15-8-6-9-17(23-5-2)14(15)13-16(20)18(21)19-10-7-12-22-3/h6,8-9,13H,4-5,7,10-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5016 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.11882	SlogP: 3.4827	Reactive groups: 0

Topological Properties
Globularity: 0.0263934	Sterimol/B1: 1.98267	Sterimol/B2: 2.4533	Sterimol/B3: 3.30381
Sterimol/B4: 12.404	Sterimol/L: 17.3128

Surface and Volume Properties
Accessible surface: 639.065	Positive charged surface: 478.193	Negative charged surface: 155.777	Volume: 330.625
Hydrophobic surface: 543.335	Hydrophilic surface: 95.73

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.