MMsINC Database Search


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MMsINC code: MMs01630757

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)C1CCCC1)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H17NO2/c20-13-14-5-7-15(8-6-14)16-9-11-18(12-10-16)22-19(21)17-3-1-2-4-17/h5-12,17H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.202 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.84765	SlogP: 4.32088	Reactive groups: 0

Topological Properties
Globularity: 0.0321705	Sterimol/B1: 3.19249	Sterimol/B2: 3.38308	Sterimol/B3: 3.73918
Sterimol/B4: 4.88263	Sterimol/L: 19.3239

Surface and Volume Properties
Accessible surface: 555.603	Positive charged surface: 317.491	Negative charged surface: 230.296	Volume: 293.875
Hydrophobic surface: 446.747	Hydrophilic surface: 108.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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.