MMsINC Database Search


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MMsINC code: MMs00095730

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(OCC)cc1)cc(N)cc2

InChI:

InChI=1/C15H14N2O2/c1-2-18-12-6-3-10(4-7-12)15-17-13-9-11(16)5-8-14(13)19-15/h3-9H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2399 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -4.79902	SlogP: 3.4757	Reactive groups: 0

Topological Properties
Globularity: 0.00459545	Sterimol/B1: 2.37467	Sterimol/B2: 2.37581	Sterimol/B3: 3.41427
Sterimol/B4: 4.51587	Sterimol/L: 17.6047

Surface and Volume Properties
Accessible surface: 503.818	Positive charged surface: 325.353	Negative charged surface: 178.466	Volume: 247.375
Hydrophobic surface: 372.366	Hydrophilic surface: 131.452

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.