MMsINC Database Search


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MMsINC code: MMs02864726

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(=O)C(CCc1ccncc1)c1ccccc1)CC

InChI:

InChI=1/C17H19NO2/c1-2-20-17(19)16(15-6-4-3-5-7-15)9-8-14-10-12-18-13-11-14/h3-7,10-13,16H,2,8-9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7053 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.1163	SlogP: 3.36107	Reactive groups: 0

Topological Properties
Globularity: 0.117787	Sterimol/B1: 2.81007	Sterimol/B2: 3.59036	Sterimol/B3: 3.96291
Sterimol/B4: 7.95054	Sterimol/L: 15.0449

Surface and Volume Properties
Accessible surface: 542.97	Positive charged surface: 373.737	Negative charged surface: 169.234	Volume: 278.75
Hydrophobic surface: 474.175	Hydrophilic surface: 68.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.