MMsINC Database Search


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MMsINC code: MMs03216977

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1cc2c3c(n(c2cc1)C)ccc1c3nccc1

InChI:

InChI=1/C17H14N2O/c1-19-14-8-6-12(20-2)10-13(14)16-15(19)7-5-11-4-3-9-18-17(11)16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7925 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.05439	SlogP: 4.2475	Reactive groups: 0

Topological Properties
Globularity: 0.00898832	Sterimol/B1: 1.969	Sterimol/B2: 2.38459	Sterimol/B3: 2.51313
Sterimol/B4: 9.0723	Sterimol/L: 13.8831

Surface and Volume Properties
Accessible surface: 481.841	Positive charged surface: 325.99	Negative charged surface: 138.309	Volume: 260
Hydrophobic surface: 460.258	Hydrophilic surface: 21.583

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.