MMsINC Database Search


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MMsINC code: MMs02650138

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(CC(O)CNc1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-13-8-9-15(10-14(13)2)18-11-16(19)12-20-17-6-4-3-5-7-17/h3-10,16,18-19H,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6687 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.77136	SlogP: 3.15524	Reactive groups: 0

Topological Properties
Globularity: 0.0134335	Sterimol/B1: 2.59879	Sterimol/B2: 2.69016	Sterimol/B3: 3.28789
Sterimol/B4: 5.31705	Sterimol/L: 18.303

Surface and Volume Properties
Accessible surface: 562.378	Positive charged surface: 351.425	Negative charged surface: 210.953	Volume: 286.125
Hydrophobic surface: 498.638	Hydrophilic surface: 63.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.