MMsINC Database Search


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MMsINC code: MMs03609080

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=Cc1c2c([nH]c1-c1ncccc1)c(ccc2)C(C)C

InChI:

InChI=1/C17H16N2O/c1-11(2)12-6-5-7-13-14(10-20)17(19-16(12)13)15-8-3-4-9-18-15/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6855 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.97764	SlogP: 4.1658	Reactive groups: 1

Topological Properties
Globularity: 0.0537725	Sterimol/B1: 2.38265	Sterimol/B2: 2.86496	Sterimol/B3: 4.85648
Sterimol/B4: 6.90047	Sterimol/L: 13.729

Surface and Volume Properties
Accessible surface: 499.031	Positive charged surface: 311.44	Negative charged surface: 181.382	Volume: 267.25
Hydrophobic surface: 387.828	Hydrophilic surface: 111.203

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.