MMsINC Database Search


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MMsINC code: MMs00325667

Type: Neutral
Formula: C₂₈H₂₄N₂O

SMILES:

O1c2c(cccc2)C(c2c1cccc2)c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C28H24N2O/c1-30(2)23-17-11-20(12-18-23)19-29-22-15-13-21(14-16-22)28-24-7-3-5-9-26(24)31-27-10-6-4-8-25(27)28/h3-19,28H,1-2H3/b29-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.248 kcal/mol

Physical Properties
Molecular Weight: 404.513 g/mol	logS: -7.23137	SlogP: 6.7891	Reactive groups: 0

Topological Properties
Globularity: 0.0618768	Sterimol/B1: 3.47977	Sterimol/B2: 5.27038	Sterimol/B3: 5.44183
Sterimol/B4: 6.98726	Sterimol/L: 19.0081

Surface and Volume Properties
Accessible surface: 721.541	Positive charged surface: 460.791	Negative charged surface: 260.75	Volume: 415.25
Hydrophobic surface: 705.975	Hydrophilic surface: 15.566

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: 0

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Ions/Tautomers related molecules: no related molecules available.