MMsINC Database Search


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MMsINC code: MMs03826781

Type: Neutral
Formula: C₂₆H₂₄N₄

SMILES:

n1cc(n(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC(N)C#N

InChI:

InChI=1/C26H24N4/c27-18-24(28)16-17-25-19-29-20-30(25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,19-20,24H,16-17,28H2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.325 kcal/mol

Physical Properties
Molecular Weight: 392.506 g/mol	logS: -5.64526	SlogP: 4.81825	Reactive groups: 0

Topological Properties
Globularity: 0.356662	Sterimol/B1: 4.35123	Sterimol/B2: 5.04456	Sterimol/B3: 5.5357
Sterimol/B4: 7.44178	Sterimol/L: 14.8996

Surface and Volume Properties
Accessible surface: 614.144	Positive charged surface: 386.3	Negative charged surface: 227.844	Volume: 396.5
Hydrophobic surface: 475.653	Hydrophilic surface: 138.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.