MMsINC Database Search


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MMsINC code: MMs00659871

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\c1ccccc1C

InChI:

InChI=1/C21H19NO/c1-17-9-5-7-13-20(17)22-15-19-12-6-8-14-21(19)23-16-18-10-3-2-4-11-18/h2-15H,16H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0087 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.28837	SlogP: 5.59102	Reactive groups: 0

Topological Properties
Globularity: 0.159458	Sterimol/B1: 2.33075	Sterimol/B2: 5.42156	Sterimol/B3: 5.71146
Sterimol/B4: 6.5899	Sterimol/L: 13.6016

Surface and Volume Properties
Accessible surface: 563.142	Positive charged surface: 337.401	Negative charged surface: 225.741	Volume: 317.625
Hydrophobic surface: 548.708	Hydrophilic surface: 14.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.