MMsINC Database Search


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MMsINC code: MMs03240860

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

OC1(CN(c2c(cccc2)C1=O)C)Cc1ccccc1

InChI:

InChI=1/C17H17NO2/c1-18-12-17(20,11-13-7-3-2-4-8-13)16(19)14-9-5-6-10-15(14)18/h2-10,20H,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.601 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.39287	SlogP: 2.29287	Reactive groups: 0

Topological Properties
Globularity: 0.0865462	Sterimol/B1: 1.98925	Sterimol/B2: 3.25863	Sterimol/B3: 3.74626
Sterimol/B4: 7.03557	Sterimol/L: 14.4475

Surface and Volume Properties
Accessible surface: 476.65	Positive charged surface: 294.429	Negative charged surface: 182.22	Volume: 265.125
Hydrophobic surface: 415.523	Hydrophilic surface: 61.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.