MMsINC Database Search


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MMsINC code: MMs00829795

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CC)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-2-21-17-18-15-11-7-6-10-14(15)16(20)19(17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6307 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.25739	SlogP: 3.633	Reactive groups: 0

Topological Properties
Globularity: 0.123647	Sterimol/B1: 2.46455	Sterimol/B2: 3.69034	Sterimol/B3: 3.75558
Sterimol/B4: 9.58567	Sterimol/L: 13.1762

Surface and Volume Properties
Accessible surface: 512.236	Positive charged surface: 316.678	Negative charged surface: 195.558	Volume: 277.875
Hydrophobic surface: 446.307	Hydrophilic surface: 65.929

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.