MMsINC Database Search


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MMsINC code: MMs03237061

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OCCC)c1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-2-12-21-18-16-14-10-6-7-11-15(14)19(17(16)20)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.867 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.51512	SlogP: 3.4956	Reactive groups: 0

Topological Properties
Globularity: 0.0392844	Sterimol/B1: 3.3453	Sterimol/B2: 3.34844	Sterimol/B3: 3.4122
Sterimol/B4: 6.64814	Sterimol/L: 17.2903

Surface and Volume Properties
Accessible surface: 543.054	Positive charged surface: 328.101	Negative charged surface: 214.953	Volume: 279.125
Hydrophobic surface: 454.751	Hydrophilic surface: 88.303

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.