MMsINC Database Search


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MMsINC code: MMs03175549

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1cc(nc2c1cc(cc2)Cc1ccc(N)cc1)C

InChI:

InChI=1/C17H16N2O/c1-11-8-17(20)15-10-13(4-7-16(15)19-11)9-12-2-5-14(18)6-3-12/h2-8,10H,9,18H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2333 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.76212	SlogP: 3.42179	Reactive groups: 0

Topological Properties
Globularity: 0.118094	Sterimol/B1: 2.45596	Sterimol/B2: 4.41561	Sterimol/B3: 4.4533
Sterimol/B4: 5.51421	Sterimol/L: 15.2409

Surface and Volume Properties
Accessible surface: 512.176	Positive charged surface: 324.472	Negative charged surface: 182.112	Volume: 264.875
Hydrophobic surface: 387.922	Hydrophilic surface: 124.254

Pharmacophoric Properties
Hydrogen bond donors: 2	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.