MMsINC Database Search


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MMsINC code: MMs00818681

Type: Neutral
Formula: C₂₅H₂₇N₃

SMILES:

n1ccc(cc1\C=C\c1ccc(N(C)C)cc1)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H27N3/c1-27(2)24-13-8-20(9-14-24)5-6-22-17-18-26-23(19-22)12-7-21-10-15-25(16-11-21)28(3)4/h5-19H,1-4H3/b6-5-,12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.94 kcal/mol

Physical Properties
Molecular Weight: 369.512 g/mol	logS: -5.25594	SlogP: 5.5544	Reactive groups: 0

Topological Properties
Globularity: 0.105148	Sterimol/B1: 2.18573	Sterimol/B2: 3.5433	Sterimol/B3: 6.38418
Sterimol/B4: 9.05438	Sterimol/L: 16.8884

Surface and Volume Properties
Accessible surface: 672.856	Positive charged surface: 504.941	Negative charged surface: 167.915	Volume: 395.25
Hydrophobic surface: 661.939	Hydrophilic surface: 10.917

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: 1

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Ions/Tautomers related molecules: no related molecules available.