MMsINC Database Search


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MMsINC code: MMs02289524

Type: Neutral
Formula: C₂₈H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(N)c1-c1cc2c(cc1)cccc2)-c1ccccc1

InChI:

InChI=1/C28H22N2O/c1-31-24-15-13-20(14-16-24)25-18-26(21-8-3-2-4-9-21)30-28(29)27(25)23-12-11-19-7-5-6-10-22(19)17-23/h2-18H,1H3,(H2,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.469 kcal/mol

Physical Properties
Molecular Weight: 402.497 g/mol	logS: -9.33508	SlogP: 6.8266	Reactive groups: 0

Topological Properties
Globularity: 0.0709688	Sterimol/B1: 2.38917	Sterimol/B2: 2.93818	Sterimol/B3: 4.9745
Sterimol/B4: 10.0977	Sterimol/L: 18.2261

Surface and Volume Properties
Accessible surface: 684.556	Positive charged surface: 417.24	Negative charged surface: 252.841	Volume: 407.5
Hydrophobic surface: 603.224	Hydrophilic surface: 81.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.