MMsINC Database Search


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MMsINC code: MMs00627721

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C(=O)Nc1ccc(cc1)CC)c1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-3-13-9-11-15(12-10-13)18-17(19)16(20-2)14-7-5-4-6-8-14/h4-12,16H,3H2,1-2H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1621 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.48665	SlogP: 3.67067	Reactive groups: 0

Topological Properties
Globularity: 0.106213	Sterimol/B1: 3.35024	Sterimol/B2: 4.2445	Sterimol/B3: 4.42151
Sterimol/B4: 5.8057	Sterimol/L: 14.9407

Surface and Volume Properties
Accessible surface: 541.399	Positive charged surface: 356.246	Negative charged surface: 185.153	Volume: 280.375
Hydrophobic surface: 481.76	Hydrophilic surface: 59.639

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.