MMsINC Database Search


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MMsINC code: MMs02992563

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCNC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1177 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.37758	SlogP: 2.5811	Reactive groups: 0

Topological Properties
Globularity: 0.168239	Sterimol/B1: 3.03136	Sterimol/B2: 3.30651	Sterimol/B3: 4.83018
Sterimol/B4: 7.08943	Sterimol/L: 14.9874

Surface and Volume Properties
Accessible surface: 537.402	Positive charged surface: 367.098	Negative charged surface: 170.304	Volume: 279.375
Hydrophobic surface: 500.976	Hydrophilic surface: 36.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.