MMsINC Database Search


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MMsINC code: MMs00261016

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1cc(ccc1-c1ccc(cc1)C#N)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C23H22N2/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(25-17-22)21-12-8-19(16-24)9-13-21/h6-15,17H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6297 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -7.83403	SlogP: 6.01995	Reactive groups: 0

Topological Properties
Globularity: 0.0222055	Sterimol/B1: 2.45287	Sterimol/B2: 3.71506	Sterimol/B3: 3.77923
Sterimol/B4: 4.37174	Sterimol/L: 23.5259

Surface and Volume Properties
Accessible surface: 644.859	Positive charged surface: 377.978	Negative charged surface: 251.344	Volume: 349.25
Hydrophobic surface: 529.781	Hydrophilic surface: 115.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.