MMsINC Database Search


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MMsINC code: MMs03156491

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)Cn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4362 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.87861	SlogP: 3.85482	Reactive groups: 0

Topological Properties
Globularity: 0.105566	Sterimol/B1: 2.25711	Sterimol/B2: 3.00477	Sterimol/B3: 4.22498
Sterimol/B4: 7.96583	Sterimol/L: 14.7158

Surface and Volume Properties
Accessible surface: 512.266	Positive charged surface: 291.369	Negative charged surface: 215.583	Volume: 267.75
Hydrophobic surface: 477.112	Hydrophilic surface: 35.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.