MMsINC Database Search


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MMsINC code: MMs02238125

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1c2c(cncc2)c(c2c1[nH]c1c2cccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3718 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.6655	SlogP: 4.18632	Reactive groups: 0

Topological Properties
Globularity: 0.0237824	Sterimol/B1: 2.08728	Sterimol/B2: 2.47932	Sterimol/B3: 2.6887
Sterimol/B4: 8.44479	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 467.149	Positive charged surface: 300.028	Negative charged surface: 145.217	Volume: 256.625
Hydrophobic surface: 427.886	Hydrophilic surface: 39.263

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.