MMsINC Database Search


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MMsINC code: MMs02013047

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

o1c(ccc1\C=N\c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H17NO/c1-14-3-7-16(8-4-14)19-12-11-18(21-19)13-20-17-9-5-15(2)6-10-17/h3-13H,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1881 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -6.40421	SlogP: 5.31404	Reactive groups: 0

Topological Properties
Globularity: 0.0144384	Sterimol/B1: 2.55835	Sterimol/B2: 2.64937	Sterimol/B3: 3.03216
Sterimol/B4: 6.75344	Sterimol/L: 18.886

Surface and Volume Properties
Accessible surface: 569.349	Positive charged surface: 330.778	Negative charged surface: 238.571	Volume: 288
Hydrophobic surface: 543.575	Hydrophilic surface: 25.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.