MMsINC Database Search


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MMsINC code: MMs03230774

Type: Neutral
Formula: C₂₉H₂₃N₃

SMILES:

n1c2cc(\N=C\c3ccc(cc3)C)ccc2cc2c1cc(\N=C\c1ccc(cc1)C)cc2

InChI:

InChI=1/C29H23N3/c1-20-3-7-22(8-4-20)18-30-26-13-11-24-15-25-12-14-27(17-29(25)32-28(24)16-26)31-19-23-9-5-21(2)6-10-23/h3-19H,1-2H3/b30-18+,31-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.305 kcal/mol

Physical Properties
Molecular Weight: 413.524 g/mol	logS: -8.61742	SlogP: 7.50604	Reactive groups: 0

Topological Properties
Globularity: 0.0108786	Sterimol/B1: 2.52639	Sterimol/B2: 2.89855	Sterimol/B3: 3.25104
Sterimol/B4: 7.96407	Sterimol/L: 25.6247

Surface and Volume Properties
Accessible surface: 778.54	Positive charged surface: 448.524	Negative charged surface: 317.548	Volume: 426.875
Hydrophobic surface: 720.172	Hydrophilic surface: 58.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.