MMsINC Database Search


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MMsINC code: MMs00752097

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

Oc1c(cc2c(cccc2)c1\C=N\c1ccccc1C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C26H22N2O2/c1-17-9-3-7-13-23(17)27-16-22-20-12-6-5-11-19(20)15-21(25(22)29)26(30)28-24-14-8-4-10-18(24)2/h3-16,29H,1-2H3,(H,28,30)/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.22 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.11648	SlogP: 6.16514	Reactive groups: 0

Topological Properties
Globularity: 0.0274769	Sterimol/B1: 2.43382	Sterimol/B2: 4.17601	Sterimol/B3: 6.50012
Sterimol/B4: 6.87971	Sterimol/L: 18.6685

Surface and Volume Properties
Accessible surface: 687.587	Positive charged surface: 392.014	Negative charged surface: 285.011	Volume: 390.5
Hydrophobic surface: 630.908	Hydrophilic surface: 56.679

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.