MMsINC Database Search


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MMsINC code: MMs00519655

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1ccc(cc1)C(NC(=O)CCc1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-13(15-8-10-16(19)11-9-15)18-17(20)12-7-14-5-3-2-4-6-14/h2-6,8-11,13,19H,7,12H2,1H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3326 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.20756	SlogP: 3.29767	Reactive groups: 0

Topological Properties
Globularity: 0.0667884	Sterimol/B1: 2.15846	Sterimol/B2: 2.90497	Sterimol/B3: 4.02319
Sterimol/B4: 6.89074	Sterimol/L: 17.0228

Surface and Volume Properties
Accessible surface: 547.487	Positive charged surface: 329.467	Negative charged surface: 218.02	Volume: 279.5
Hydrophobic surface: 439.576	Hydrophilic surface: 107.911

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.