MMsINC Database Search


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MMsINC code: MMs01984750

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C15H14N2O/c1-11-5-4-6-12(9-11)18-10-15-16-13-7-2-3-8-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6995 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.9286	SlogP: 3.71672	Reactive groups: 0

Topological Properties
Globularity: 0.00575728	Sterimol/B1: 2.37902	Sterimol/B2: 2.38251	Sterimol/B3: 2.51236
Sterimol/B4: 6.01364	Sterimol/L: 16.2613

Surface and Volume Properties
Accessible surface: 487.397	Positive charged surface: 289.53	Negative charged surface: 197.868	Volume: 240.375
Hydrophobic surface: 435.297	Hydrophilic surface: 52.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.