MMsINC Database Search


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MMsINC code: MMs03216976

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1cc2c3c4c(ccc3n(c2cc1)C)ccnc4

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2727 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.08559	SlogP: 4.2475	Reactive groups: 0

Topological Properties
Globularity: 0.00905204	Sterimol/B1: 1.969	Sterimol/B2: 2.38558	Sterimol/B3: 2.51317
Sterimol/B4: 8.53267	Sterimol/L: 13.9909

Surface and Volume Properties
Accessible surface: 474.31	Positive charged surface: 320.634	Negative charged surface: 130.768	Volume: 259.875
Hydrophobic surface: 448.487	Hydrophilic surface: 25.823

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.