MMsINC Database Search


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MMsINC code: MMs01229086

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H19NO2/c1-21-15-9-4-8-14(12-15)18(20)19-17-11-5-7-13-6-2-3-10-16(13)17/h2-4,6,8-10,12,17H,5,7,11H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7426 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.25015	SlogP: 3.59807	Reactive groups: 0

Topological Properties
Globularity: 0.0618291	Sterimol/B1: 3.15937	Sterimol/B2: 4.2384	Sterimol/B3: 4.65199
Sterimol/B4: 5.0565	Sterimol/L: 15.9529

Surface and Volume Properties
Accessible surface: 525.915	Positive charged surface: 346.618	Negative charged surface: 179.297	Volume: 284
Hydrophobic surface: 486.278	Hydrophilic surface: 39.637

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.