MMsINC Database Search


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MMsINC code: MMs00928083

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2cc(ccc2)C)ccc1

InChI:

InChI=1/C23H18N2O2/c1-16-6-4-7-17(14-16)12-13-22-24-21-11-3-2-10-20(21)23(27)25(22)18-8-5-9-19(26)15-18/h2-15,26H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.138 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.29501	SlogP: 5.10442	Reactive groups: 0

Topological Properties
Globularity: 0.0553445	Sterimol/B1: 3.6993	Sterimol/B2: 3.81713	Sterimol/B3: 3.94712
Sterimol/B4: 9.62218	Sterimol/L: 16.3497

Surface and Volume Properties
Accessible surface: 622.458	Positive charged surface: 345.785	Negative charged surface: 276.673	Volume: 349.5
Hydrophobic surface: 529.723	Hydrophilic surface: 92.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.