MMsINC Database Search


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MMsINC code: MMs03368127

Type: Neutral
Formula: C₂₉H₂₃N₃

SMILES:

n1c2cc(\N=C\c3ccccc3C)ccc2cc2c1cc(\N=C\c1ccccc1C)cc2

InChI:

InChI=1/C29H23N3/c1-20-7-3-5-9-24(20)18-30-26-13-11-22-15-23-12-14-27(17-29(23)32-28(22)16-26)31-19-25-10-6-4-8-21(25)2/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)=139.778 kcal/mol

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

Topological Properties
Globularity: 0.0222942	Sterimol/B1: 2.41856	Sterimol/B2: 2.57462	Sterimol/B3: 5.17917
Sterimol/B4: 7.44022	Sterimol/L: 23.6655

Surface and Volume Properties
Accessible surface: 733.115	Positive charged surface: 423.526	Negative charged surface: 299.65	Volume: 422.375
Hydrophobic surface: 683.691	Hydrophilic surface: 49.424

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.