MMsINC Database Search


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MMsINC code: MMs00096394

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N2O/c1-18-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(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)=56.1128 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.48971	SlogP: 3.16227	Reactive groups: 0

Topological Properties
Globularity: 0.123811	Sterimol/B1: 2.33059	Sterimol/B2: 2.853	Sterimol/B3: 5.19391
Sterimol/B4: 5.58883	Sterimol/L: 15.0167

Surface and Volume Properties
Accessible surface: 485.852	Positive charged surface: 321.466	Negative charged surface: 164.386	Volume: 239
Hydrophobic surface: 437.89	Hydrophilic surface: 47.962

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.